====== ABT-702 5μM plus CoCl2 18μM R07 exp320 ======
==== 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='Compound 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='Compound Supplier' collapsed='true'>
    * **<color #00a2e8>Supplier Name:</color>** Tocris Bioscience
    * **<color #00a2e8>Catalog #:</color>** 2372
    * **<color #00a2e8>Lot #:</color>** 1B/195137
</panel>


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





=== CoCl2 ===
<panel title='Compound References' collapsed='true'>
    * **<color #00a2e8>PubChem Name:</color>** %%Cobalt dichloride hexahydrate%%
    * **<color #00a2e8>Synonyms:</color>** N/A
    * **<color #00a2e8>CAS #:</color>** 7791-13-1
    * **<color #00a2e8>PubChem CID:</color>** [[https://pubchem.ncbi.nlm.nih.gov/compound/24643|24643]]
    * **<color #00a2e8>IUPAC:</color>** %%cobalt(2+);dichloride;hexahydrate%%
    * **<color #00a2e8>INCHI Name:</color>** InChI=1S/2ClH.Co.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2
    * **<color #00a2e8>INCHI Key:</color>** GFHNAMRJFCEERV-UHFFFAOYSA-L
    * **<color #00a2e8>Molecular Weight:</color>** 237.93
    * **<color #00a2e8>Canonical SMILES:</color>** O.O.O.O.O.O.[Cl-].[Cl-].[Co+2]
    * **<color #00a2e8>Isomeric SMILES:</color>** N/A
    * **<color #00a2e8>Molecular Formula:</color>** Cl2CoH12O6
{{:chemogenomics:structures:chem-0204.svg?nolink}}
</panel>


<panel title='Compound Supplier' collapsed='true'>
    * **<color #00a2e8>Supplier Name:</color>** Sigma-Aldrich
    * **<color #00a2e8>Catalog #:</color>** 255599
    * **<color #00a2e8>Lot #:</color>** 04324JB
</panel>


<panel title='Compound Characterization' collapsed='true'>
    * **<color #00a2e8>XRPD:</color>** Expected CoCl2 6H2O; found CoCl2 2H2O
</panel>




===ABT-702+CoCl2===
<panel title='Dose Response Curve' collapsed='true'>
    * **<color #00a2e8>Platform ID:</color>** ABT-702_5uM_CoCL2
    * **<color #00a2e8>Min:</color>** -17.8504; **<color #00a2e8>Max:</color>** 94.9567
{{:chemogenomics:dose_response:dr_479.png?nolink&500 |}}
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|< 300px 100px 200px >|
^ IC   ^ Concentration (µM) ^
| IC10  |N/A    |
| IC20  |18.9608    |
| IC30  |21.8407    |
| IC40  |24.9641    |
| IC50  |28.5698    |
| IC60  |N/A    |
| IC70  |N/A    |
| IC80  |N/A    |
| IC90  |N/A    |
\\ 
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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 CoCl2 is also available at:
  * [[results:exp346|exp346]]
</panel>


</accordion>
==== Screen Summary ====
    * **<color #00a2e8>Round</color>**: 07
    * **<color #00a2e8>Dose</color>**: 5µM + 18µM
    * **<color #00a2e8>Days of incubation</color>**: 8
    * **<color #00a2e8>Doublings</color>**: 1.6
    * **<color #00a2e8>Numbers of reads</color>**: 15474850


==== 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^
|37/12|<color #e85500>[[https://files.tyerslab.com/files/public/chemogenomics/cranks/ABT-702_5uM_CoCl2_18uM_Round-7_exp320.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 CoCl2 18μM R07 exp320'>
{{:chemogenomics:cranks_plots:exp320.png?nolink}}
</modal>


<modal id="modal_hits" size="sm" title="Top 30 S/R Genes">
^Gene^CRANKS Score^FDR^
|[[:human_genes:S:SLC39A9|SLC39A9]]|-4.19|<0.01|
|[[:human_genes:S:SLC30A1|SLC30A1]]|-3.95|<0.01|
|[[:human_genes:S:SYVN1|SYVN1]]|-3.18|0.03|
|[[:human_genes:S:SLC7A11|SLC7A11]]|-3.17|<0.01|
|[[:human_genes:S:SLC39A10|SLC39A10]]|-3.02|<0.01|
|[[:human_genes:P:POLE3|POLE3]]|-2.96|<0.01|
|[[:human_genes:L:LEO1|LEO1]]|-2.91|<0.01|
|[[:human_genes:E:EDF1|EDF1]]|-2.81|<0.01|
|[[:human_genes:P:PSMB8|PSMB8]]|-2.81|<0.01|
|[[:human_genes:G:GTPBP2|GTPBP2]]|-2.75|<0.01|
|[[:human_genes:G:GLRX3|GLRX3]]|-2.70|0.01|
|[[:human_genes:M:MGA|MGA]]|-2.66|0.01|
|[[:human_genes:M:MBNL1|MBNL1]]|-2.63|0.01|
|[[:human_genes:M:MAEA|MAEA]]|-2.62|0.01|
|[[:human_genes:E:ETAA1|ETAA1]]|-2.60|0.02|
|[[:human_genes:C:CYB561A3|CYB561A3]]|-2.59|0.03|
|[[:human_genes:S:SH3GL1|SH3GL1]]|-2.57|0.05|
|[[:human_genes:E:EIF4A1|EIF4A1]]|-2.57|0.03|
|[[:human_genes:N:NCOA4|NCOA4]]|-2.51|0.02|
|[[:human_genes:D:DERL2|DERL2]]|-2.49|0.02|
|[[:human_genes:O:OR4D2|OR4D2]]|-2.45|0.04|
|[[:human_genes:O:OTUB1|OTUB1]]|-2.45|0.04|
|[[:human_genes:I:IGF1R|IGF1R]]|-2.44|0.07|
|[[:human_genes:A:ATP6V0A2|ATP6V0A2]]|-2.42|0.05|
|[[:human_genes:P:POLE4|POLE4]]|-2.42|0.03|
|[[:human_genes:K:KPNA3|KPNA3]]|-2.41|0.05|
|[[:human_genes:C:CISD3|CISD3]]|-2.41|0.03|
|[[:human_genes:H:HEXIM1|HEXIM1]]|-2.39|0.03|
|[[:human_genes:I:IWS1|IWS1]]|-2.36|0.04|
|[[:human_genes:A:ALDH4A1|ALDH4A1]]|-2.36|0.04|
|[[:human_genes:S:STT3B|STT3B]]|2.23|0.09|
|[[:human_genes:O:OR9K2|OR9K2]]|2.23|0.14|
|[[:human_genes:G:GANAB|GANAB]]|2.23|0.19|
|[[:human_genes:B:BACH2|BACH2]]|2.26|0.13|
|[[:human_genes:S:SUPT5H|SUPT5H]]|2.27|0.22|
|[[:human_genes:Z:ZNF681|ZNF681]]|2.31|0.21|
|[[:human_genes:E:EIF1|EIF1]]|2.32|0.21|
|[[:human_genes:T:TRMT61A|TRMT61A]]|2.33|0.16|
|[[:human_genes:E:EMC8|EMC8]]|2.35|0.06|
|[[:human_genes:X:XAB2|XAB2]]|2.38|0.41|
|[[:human_genes:S:SLC39A14|SLC39A14]]|2.39|0.05|
|[[:human_genes:B:BCL11A|BCL11A]]|2.39|0.05|
|[[:human_genes:T:TTC7A|TTC7A]]|2.40|0.05|
|[[:human_genes:F:FAM98B|FAM98B]]|2.44|0.04|
|[[:human_genes:K:KEAP1|KEAP1]]|2.46|0.06|
|[[:human_genes:M:METTL1|METTL1]]|2.46|0.11|
|[[:human_genes:C:CABP4|CABP4]]|2.52|0.04|
|[[:human_genes:E:EIF2S3|EIF2S3]]|2.54|0.09|
|[[:human_genes:S:STRADA|STRADA]]|2.62|0.04|
|[[:human_genes:M:MOGS|MOGS]]|2.68|0.04|
|[[:human_genes:K:KLF16|KLF16]]|2.68|0.05|
|[[:human_genes:P:PRKAG1|PRKAG1]]|2.74|0.01|
|[[:human_genes:P:PRKAA1|PRKAA1]]|2.82|<0.01|
|[[:human_genes:P:PYROXD1|PYROXD1]]|2.84|0.06|
|[[:human_genes:S:SLFN11|SLFN11]]|2.97|<0.01|
|[[:human_genes:T:TMEM165|TMEM165]]|3.11|<0.01|
|[[:human_genes:B:BCL2L15|BCL2L15]]|3.16|<0.01|
|[[:human_genes:S:SEC31A|SEC31A]]|3.22|<0.01|
|[[:human_genes:M:MAT2B|MAT2B]]|3.63|<0.01|
|[[:human_genes:S:SLC39A8|SLC39A8]]|8.50|<0.01|
</modal>


<modal id="modal_screen_similarity" size="lg" title="Correlated Screens">
^Screen^Correlation^Plot^
|[[:results:exp346|CoCl2 18μM R07 exp346]]|0.181|<button type="primary" size="small" modal="1">View</button>|
|[[:results:exp321|ABT-702 5μM plus Deferoxamine 11μM R07 exp321]]|0.083|<button type="primary" size="small" modal="2">View</button>|
</modal>


<modal id="1" size="lg" title="ABT-702 5μM plus CoCl2 18μM R07 exp320  vs  CoCl2 18μM R07 exp346">
{{:chemogenomics:comparison_plots:exp320_vs_exp346.png?nolink |}}
</modal>

<modal id="2" 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|285.84|POLE3,POLE4|
|Hrd1p ubiquitin ligase ERAD-L complex|228.68|SYVN1,DERL2|
|zinc ion transmembrane transporter activity|74.57|SLC39A9,SLC30A1,SLC39A10|
|intracellular zinc ion homeostasis|71.46|SLC39A9,SLC30A1,SLC39A10|
|zinc ion transmembrane transport|65.96|SLC39A9,SLC30A1,SLC39A10|
|zinc ion transport|63.52|SLC39A9,SLC30A1,SLC39A10|
|intracellular iron ion homeostasis|33.63|GLRX3,CYB561A3,NCOA4,ATP6V0A2|
|intracellular monoatomic cation homeostasis|9.91|SLC39A9,SLC30A1,SLC39A10,GLRX3,CYB561A3,NCOA4,ATP6V0A2|
|inorganic ion homeostasis|9.71|SLC39A9,SLC30A1,SLC39A10,GLRX3,CYB561A3,NCOA4,ATP6V0A2|
|intracellular chemical homeostasis|9.69|SLC39A9,SLC30A1,SLC7A11,SLC39A10,GLRX3,CYB561A3,NCOA4,IGF1R,ATP6V0A2|
|intracellular monoatomic ion homeostasis|9.69|SLC39A9,SLC30A1,SLC39A10,GLRX3,CYB561A3,NCOA4,ATP6V0A2|
|monoatomic cation homeostasis|8.39|SLC39A9,SLC30A1,SLC39A10,GLRX3,CYB561A3,NCOA4,ATP6V0A2|
|monoatomic ion homeostasis|8.23|SLC39A9,SLC30A1,SLC39A10,GLRX3,CYB561A3,NCOA4,ATP6V0A2|
|cellular homeostasis|8.06|SLC39A9,SLC30A1,SLC7A11,SLC39A10,GLRX3,CYB561A3,NCOA4,IGF1R,ATP6V0A2|
|chemical homeostasis|6.15|SLC39A9,SLC30A1,SLC7A11,SLC39A10,GLRX3,CYB561A3,NCOA4,IGF1R,ATP6V0A2|
</modal>
<modal id="modal_go_resistant" size="lg" title="Top 30 resistant GO terms">
^GO Term^Fold Change^Genes^
|manganese ion transport|165.79|SLC39A8,TMEM165,SLC39A14|
</modal>