====== ABT-702 5μM plus Deferoxamine 11μM R07 exp321 ======
==== Mechanism of Action ====
Inhibits adenosine kinase (ADK)
  * **<color #00a2e8>Class / Subclass 1:</color>** Metabolism / Metabolic Enzyme Inhibitor




==== Technical Notes ====

<accordion collapsed='true'>
=== ABT-702 ===
<panel title='Protein References' collapsed='true'>
    * **<color #00a2e8>PubChem Name:</color>** %%Adenosine Kinase Inhibitor%%
    * **<color #00a2e8>Synonyms:</color>** N/A
    * **<color #00a2e8>CAS #:</color>** 1188890-28-9
    * **<color #00a2e8>PubChem CID:</color>** [[https://pubchem.ncbi.nlm.nih.gov/compound/16760265|16760265]]
    * **<color #00a2e8>IUPAC:</color>** %%5-(3-bromophenyl)-7-(6-morpholin-4-ylpyridin-3-yl)pyrido[2,3-d]pyrimidin-4-amine;dihydrochloride%%
    * **<color #00a2e8>INCHI Name:</color>** InChI=1S/C22H19BrN6O.2ClH/c23-16-3-1-2-14(10-16)17-11-18(28-22-20(17)21(24)26-13-27-22)15-4-5-19(25-12-15)29-6-8-30-9-7-29;;/h1-5,10-13H,6-9H2,(H2,24,26,27,28);2*1H
    * **<color #00a2e8>INCHI Key:</color>** OOXNYFKPOPJIOT-UHFFFAOYSA-N
    * **<color #00a2e8>Molecular Weight:</color>** 536.2
    * **<color #00a2e8>Canonical SMILES:</color>** C1COCCN1C2=NC=C(C=C2)C3=NC4=NC=NC(=C4C(=C3)C5=CC(=CC=C5)Br)N.Cl.Cl
    * **<color #00a2e8>Isomeric SMILES:</color>** N/A
    * **<color #00a2e8>Molecular Formula:</color>** C22H21BrCl2N6O
{{:chemogenomics:structures:chem-0155.svg?nolink}}
</panel>


<panel title='Protein Supplier' collapsed='true'>
    * **<color #00a2e8>Supplier Name:</color>** Tocris Bioscience
    * **<color #00a2e8>Catalog #:</color>** 2372
    * **<color #00a2e8>Lot #:</color>** 1B/195137
</panel>


<panel title='Protein Characterization' collapsed='true'>
    * **<color #00a2e8>HRMS (ESI-TOF) m/z:</color>** (M+H)+ Calcd for C22H19BrN6O 463.08765; found 463.08744
</panel>





=== Deferoxamine ===
<panel title='Protein References' collapsed='true'>
    * **<color #00a2e8>PubChem Name:</color>** %%Deferoxamine mesylate%%
    * **<color #00a2e8>Synonyms:</color>** Desferrioxamine B mesylate; DFOM; Desferrioxamine B mesylate;DFOM
    * **<color #00a2e8>CAS #:</color>** 138-14-7
    * **<color #00a2e8>PubChem CID:</color>** [[https://pubchem.ncbi.nlm.nih.gov/compound/62881|62881]]
    * **<color #00a2e8>IUPAC:</color>** %%N-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide;methanesulfonic acid%%
    * **<color #00a2e8>INCHI Name:</color>** InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)
    * **<color #00a2e8>INCHI Key:</color>** IDDIJAWJANBQLJ-UHFFFAOYSA-N
    * **<color #00a2e8>Molecular Weight:</color>** 656.8
    * **<color #00a2e8>Canonical SMILES:</color>** CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.CS(=O)(=O)O
    * **<color #00a2e8>Isomeric SMILES:</color>** N/A
    * **<color #00a2e8>Molecular Formula:</color>** C26H52N6O11S
{{:chemogenomics:structures:chem-0207.svg?nolink}}
</panel>


<panel title='Protein Supplier' collapsed='true'>
    * **<color #00a2e8>Supplier Name:</color>** Sigma-Aldrich
    * **<color #00a2e8>Catalog #:</color>** D9533
    * **<color #00a2e8>Lot #:</color>** BCBV0071
</panel>


<panel title='Protein Characterization' collapsed='true'>
    * **<color #00a2e8>HRMS (ESI-TOF) m/z:</color>** (M+H)+ Calcd for C25H48N6O8 561.36064; found 561.36098
</panel>




===ABT-702+Deferoxamine===
<panel title='Dose Response Curve' collapsed='true'>
    * **<color #00a2e8>Platform ID:</color>** ABT-702
    * **<color #00a2e8>Min:</color>** -4.4284; **<color #00a2e8>Max:</color>** 61.7948
{{:chemogenomics:dose_response:dr_414.png?nolink&500 |}}
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|< 300px 100px 200px >|
^ IC   ^ Concentration (µM) ^
| IC10  |N/A    |
| IC20  |21.2789    |
| IC30  |28.6144    |
| IC40  |38.7761    |
| IC50  |N/A    |
| IC60  |N/A    |
| IC70  |N/A    |
| IC80  |N/A    |
| IC90  |N/A    |
\\ 
\\ 
\\ 


The dose response curve for ABT-702 is also available at:
  * [[results:exp318|exp318]]
  * [[results:exp260|exp260]]
  * [[results:exp261|exp261]]
The dose response curve for Deferoxamine is also available at:
  * [[results:exp350|exp350]]
</panel>


</accordion>
==== Screen Summary ====
    * **<color #00a2e8>Round</color>**: 07
    * **<color #00a2e8>Dose</color>**: 5µM + 11µM
    * **<color #00a2e8>Days of incubation</color>**: 8
    * **<color #00a2e8>Doublings</color>**: 1.6
    * **<color #00a2e8>Numbers of reads</color>**: 14246879


==== Screen Results ====


^Sensitive/Resistant hits (FDR<0.05)^CRANKS^Score Plot^Top 30 Genes^Screen Similarity^Top 30 Sensitive GO terms^Top 30 Resistant GO terms^
|15/15|<color #e85500>[[https://files.tyerslab.com/files/public/chemogenomics/cranks/ABT-702_5uM_Deferoxamine_11uM_Round-7_exp321.txt|Scores]]</color>|<button type="primary" size="sm" modal="ScorePlot">View</button>|<button type="primary" size="sm" modal="modal_hits">View</button>|<button type="primary" size="sm" modal="modal_screen_similarity">View</button>|<button type="primary" size="sm" modal="modal_go_sensitive">View</button>|<button type="primary" size="sm" modal="modal_go_resistant">View</button>|
<modal id='ScorePlot' size='lg' title='ABT-702 5μM plus Deferoxamine 11μM R07 exp321'>
{{:chemogenomics:cranks_plots:exp321.png?nolink}}
</modal>


<modal id="modal_hits" size="sm" title="Top 30 S/R Genes">
^Gene^CRANKS Score^FDR^
|[[:human_genes:E:ETFDH|ETFDH]]|-3.54|<0.01|
|[[:human_genes:S:STARD7|STARD7]]|-3.29|<0.01|
|[[:human_genes:C:COMMD5|COMMD5]]|-2.89|0.01|
|[[:human_genes:S:SLC11A2|SLC11A2]]|-2.83|0.01|
|[[:human_genes:G:GTPBP2|GTPBP2]]|-2.80|0.01|
|[[:human_genes:D:DHX36|DHX36]]|-2.79|0.02|
|[[:human_genes:G:GLRX3|GLRX3]]|-2.66|0.02|
|[[:human_genes:N:NFS1|NFS1]]|-2.66|0.26|
|[[:human_genes:P:POLE4|POLE4]]|-2.64|0.02|
|[[:human_genes:A:ANKH|ANKH]]|-2.59|0.02|
|[[:human_genes:H:HGS|HGS]]|-2.59|0.02|
|[[:human_genes:E:ETAA1|ETAA1]]|-2.50|0.03|
|[[:human_genes:A:ATR|ATR]]|-2.49|0.05|
|[[:human_genes:R:RBM26|RBM26]]|-2.49|0.05|
|[[:human_genes:K:KPNA4|KPNA4]]|-2.48|0.03|
|[[:human_genes:C:COMMD2|COMMD2]]|-2.47|0.03|
|[[:human_genes:P:PCGF1|PCGF1]]|-2.44|0.04|
|[[:human_genes:Y:YTHDF2|YTHDF2]]|-2.41|0.04|
|[[:human_genes:R:RSRC2|RSRC2]]|-2.39|0.33|
|[[:human_genes:P:PAFAH1B2|PAFAH1B2]]|-2.39|0.07|
|[[:human_genes:I:IREB2|IREB2]]|-2.38|0.05|
|[[:human_genes:N:NUBP1|NUBP1]]|-2.36|0.07|
|[[:human_genes:C:CYB561A3|CYB561A3]]|-2.36|0.07|
|[[:human_genes:S:SOD1|SOD1]]|-2.36|0.07|
|[[:human_genes:F:FAM96B|FAM96B]]|-2.33|0.07|
|[[:human_genes:S:SRCAP|SRCAP]]|-2.33|0.14|
|[[:human_genes:P:POLE3|POLE3]]|-2.31|0.06|
|[[:human_genes:S:SH3GL1|SH3GL1]]|-2.30|0.15|
|[[:human_genes:K:KMT2D|KMT2D]]|-2.30|0.06|
|[[:human_genes:I:IKZF2|IKZF2]]|-2.30|0.06|
|[[:human_genes:Y:YARS2|YARS2]]|2.16|0.10|
|[[:human_genes:R:RGS19|RGS19]]|2.19|0.09|
|[[:human_genes:I:ISCA1|ISCA1]]|2.19|0.09|
|[[:human_genes:M:MTG1|MTG1]]|2.23|0.13|
|[[:human_genes:G:GLS|GLS]]|2.29|0.06|
|[[:human_genes:M:MRPS7|MRPS7]]|2.31|0.09|
|[[:human_genes:A:AHCYL1|AHCYL1]]|2.31|0.09|
|[[:human_genes:C:C19orf43|C19orf43]]|2.32|0.09|
|[[:human_genes:K:KHDRBS1|KHDRBS1]]|2.33|0.06|
|[[:human_genes:M:MRPL1|MRPL1]]|2.35|0.09|
|[[:human_genes:W:WDR13|WDR13]]|2.38|0.05|
|[[:human_genes:Z:ZZZ3|ZZZ3]]|2.40|0.05|
|[[:human_genes:P:PFKP|PFKP]]|2.41|0.05|
|[[:human_genes:L:LRRC30|LRRC30]]|2.43|0.06|
|[[:human_genes:Z:ZFR|ZFR]]|2.51|0.05|
|[[:human_genes:A:ACAD9|ACAD9]]|2.53|0.04|
|[[:human_genes:H:HEATR3|HEATR3]]|2.56|0.05|
|[[:human_genes:M:METTL1|METTL1]]|2.63|0.06|
|[[:human_genes:T:TIMM44|TIMM44]]|2.63|0.06|
|[[:human_genes:M:MIPEP|MIPEP]]|2.65|0.02|
|[[:human_genes:M:MRPS35|MRPS35]]|2.74|0.05|
|[[:human_genes:Z:ZBTB2|ZBTB2]]|2.77|0.05|
|[[:human_genes:M:MAT2B|MAT2B]]|2.77|0.01|
|[[:human_genes:T:TIMM23|TIMM23]]|2.83|0.01|
|[[:human_genes:N:NT5DC2|NT5DC2]]|2.88|<0.01|
|[[:human_genes:T:TIMM23B|TIMM23B]]|2.97|0.05|
|[[:human_genes:S:SLFN11|SLFN11]]|3.02|<0.01|
|[[:human_genes:U:UQCC2|UQCC2]]|3.15|0.01|
|[[:human_genes:T:TIMM17A|TIMM17A]]|3.71|<0.01|
|[[:human_genes:A:ABCC1|ABCC1]]|4.05|<0.01|
</modal>


<modal id="modal_screen_similarity" size="lg" title="Correlated Screens">
^Screen^Correlation^Plot^
|[[:results:exp350|Deferoxamine 11μM R07 exp350]]|0.082|<button type="primary" size="small" modal="1">View</button>|
|[[:results:exp329|Hydroxyurea 100μM R07 exp329]]|0.076|<button type="primary" size="small" modal="2">View</button>|
|[[:results:exp346|CoCl2 18μM R07 exp346]]|0.068|<button type="primary" size="small" modal="3">View</button>|
|[[:results:exp227|Cryptotanshinone 12μM R05 exp227]]|0.062|<button type="primary" size="small" modal="4">View</button>|
|[[:results:exp517|Quercetin 20μM R08 exp517]]|0.058|<button type="primary" size="small" modal="5">View</button>|
|[[:results:exp454|Bafilomycin-A1 0.009μM R08 exp454]]|0.053|<button type="primary" size="small" modal="6">View</button>|
|[[:results:exp320|ABT-702 5μM plus CoCl2 18μM R07 exp320]]|0.083|<button type="primary" size="small" modal="7">View</button>|
</modal>


<modal id="1" size="lg" title="ABT-702 5μM plus Deferoxamine 11μM R07 exp321  vs  Deferoxamine 11μM R07 exp350">
{{:chemogenomics:comparison_plots:exp321_vs_exp350.png?nolink |}}
</modal>

<modal id="2" size="lg" title="ABT-702 5μM plus Deferoxamine 11μM R07 exp321  vs  Hydroxyurea 100μM R07 exp329">
{{:chemogenomics:comparison_plots:exp321_vs_exp329.png?nolink |}}
</modal>

<modal id="3" size="lg" title="ABT-702 5μM plus Deferoxamine 11μM R07 exp321  vs  CoCl2 18μM R07 exp346">
{{:chemogenomics:comparison_plots:exp321_vs_exp346.png?nolink |}}
</modal>

<modal id="4" size="lg" title="ABT-702 5μM plus Deferoxamine 11μM R07 exp321  vs  Cryptotanshinone 12μM R05 exp227">
{{:chemogenomics:comparison_plots:exp227_vs_exp321.png?nolink |}}
</modal>

<modal id="5" size="lg" title="ABT-702 5μM plus Deferoxamine 11μM R07 exp321  vs  Quercetin 20μM R08 exp517">
{{:chemogenomics:comparison_plots:exp321_vs_exp517.png?nolink |}}
</modal>

<modal id="6" size="lg" title="ABT-702 5μM plus Deferoxamine 11μM R07 exp321  vs  Bafilomycin-A1 0.009μM R08 exp454">
{{:chemogenomics:comparison_plots:exp321_vs_exp454.png?nolink |}}
</modal>

<modal id="7" size="lg" title="ABT-702 5μM plus CoCl2 18μM R07 exp320  vs  ABT-702 5μM plus Deferoxamine 11μM R07 exp321">
{{:chemogenomics:comparison_plots:exp320_vs_exp321.png?nolink |}}
</modal>



<modal id="modal_go_sensitive" size="lg" title="Top 30 sensitive GO terms">
^GO Term^Fold Change^Genes^
|epsilon DNA polymerase complex|331.58|POLE4,POLE3|
|metallo-sulfur cluster assembly|94.74|GLRX3,NFS1,NUBP1,CIAO2B|
|iron-sulfur cluster assembly|71.05|NFS1,NUBP1,CIAO2B|
|intracellular iron ion homeostasis|58.51|SLC11A2,GLRX3,IREB2,NUBP1,CYB561A3,SOD1|
|iron-sulfur cluster binding|49.49|ETFDH,GLRX3,NFS1,IREB2,NUBP1|
|metal cluster binding|49.49|ETFDH,GLRX3,NFS1,IREB2,NUBP1|
|4 iron, 4 sulfur cluster binding|47.37|ETFDH,IREB2,NUBP1|
|inorganic ion homeostasis|11.27|SLC11A2,GLRX3,ANKH,IREB2,NUBP1,CYB561A3,SOD1|
|intracellular monoatomic cation homeostasis|9.85|SLC11A2,GLRX3,IREB2,NUBP1,CYB561A3,SOD1|
|monoatomic cation homeostasis|9.73|SLC11A2,GLRX3,ANKH,IREB2,NUBP1,CYB561A3,SOD1|
|intracellular monoatomic ion homeostasis|9.63|SLC11A2,GLRX3,IREB2,NUBP1,CYB561A3,SOD1|
|monoatomic ion homeostasis|9.55|SLC11A2,GLRX3,ANKH,IREB2,NUBP1,CYB561A3,SOD1|
|cellular homeostasis|7.28|SLC11A2,GLRX3,ANKH,IREB2,NUBP1,CYB561A3,SOD1|
</modal>
<modal id="modal_go_resistant" size="lg" title="Top 30 resistant GO terms">
^GO Term^Fold Change^Genes^
|TIM23 mitochondrial import inner membrane translocase complex|147.37|TIMM17A,TIMM23B,TIMM23,TIMM44|
|protein import into mitochondrial matrix|116.34|TIMM17A,TIMM23B,TIMM23,TIMM44|
|protein transmembrane transporter activity|63.77|TIMM17A,TIMM23B,TIMM23|
|protein targeting to mitochondrion|46.05|TIMM17A,TIMM23B,TIMM23,MIPEP,TIMM44|
|intracellular protein transmembrane transport|40.94|TIMM17A,TIMM23B,TIMM23,TIMM44|
|establishment of protein localization to mitochondrion|38.38|TIMM17A,TIMM23B,TIMM23,MIPEP,TIMM44|
|protein localization to mitochondrion|34.11|TIMM17A,TIMM23B,TIMM23,MIPEP,TIMM44|
|protein transmembrane transport|33.49|TIMM17A,TIMM23B,TIMM23,TIMM44|
|mitochondrial translation|25.82|MRPS35,MRPL1,MRPS7,MTG1,YARS2|
|mitochondrial ribosome|25.12|MRPS35,MRPL1,MRPS7,MTG1|
|mitochondrial gene expression|19.88|MRPS35,MRPL1,MRPS7,MTG1,YARS2|
|mitochondrial transport|19.32|TIMM17A,TIMM23B,TIMM23,MIPEP,TIMM44|
|mitochondrial protein-containing complex|14.07|TIMM17A,TIMM23B,TIMM23,MRPS35,TIMM44,MRPL1,MRPS7|
|mitochondrial matrix|12.80|UQCC2,MRPS35,MIPEP,TIMM44,MRPL1,MRPS7,GLS,MTG1,ISCA1,YARS2,IBA57|
|mitochondrial inner membrane|12.04|TIMM17A,UQCC2,TIMM23B,TIMM23,MRPS35,TIMM44,ACAD9,MRPL1,MRPS7,MTG1|
|organelle inner membrane|10.81|TIMM17A,UQCC2,TIMM23B,TIMM23,MRPS35,TIMM44,ACAD9,MRPL1,MRPS7,MTG1|
|mitochondrion organization|9.19|TIMM17A,UQCC2,TIMM23B,TIMM23,MIPEP,TIMM44,ACAD9|
|mitochondrial envelope|7.35|TIMM17A,UQCC2,TIMM23B,TIMM23,MRPS35,TIMM44,ACAD9,MRPL1,MRPS7,MTG1|
|mitochondrial membrane|7.04|TIMM17A,UQCC2,TIMM23B,TIMM23,MRPS35,TIMM44,ACAD9,MRPL1,MTG1|
</modal>