HMS-I2 10μM R06 exp288

putative HDAC inhibitor from cell-based screen

Class / Subclass 1: Uncharacterized Mechanism / Chemical Screen Hit

Compound References

PubChem Name: N-(1-Benzothiophen-2-yl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxamide
Synonyms: N/A
CAS #: 690626-60-9
PubChem CID: 2811440
IUPAC: N-(1-benzothiophen-2-yl)-4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carboxamide
INCHI Name: InChI=1S/C20H19ClFN3OS/c21-16-5-3-6-17(22)15(16)13-24-8-10-25(11-9-24)20(26)23-19-12-14-4-1-2-7-18(14)27-19/h1-7,12H,8-11,13H2,(H,23,26)
INCHI Key: BPEPKMJSLJPOFO-UHFFFAOYSA-N
Molecular Weight: 403.9
Canonical SMILES: C1CN(CCN1CC2=C(C=CC=C2Cl)F)C(=O)NC3=CC4=CC=CC=C4S3
Isomeric SMILES: N/A
Molecular Formula: C20H19ClFN3OS

Compound Supplier

Supplier Name: MayBridge
Catalog #: HTS 03843
Lot #: N/A

Compound Characterization

HRMS (ESI-TOF) m/z: (M+H)+ Calcd for C20H19ClFN3OS 404.09942; found 404.10247

Dose Response Curve

Dose response curve not available.

Screen Summary

Round: 06
Dose: 10µM
Days of incubation: 8
Doublings: 4.5
Numbers of reads: 29211248

Sensitive/Resistant hits (FDR<0.05)	CRANKS	Score Plot	Top 30 Genes	Screen Similarity	Top 30 Sensitive GO terms	Top 30 Resistant GO terms
3/61	Scores	View	View	View	View	View

Gene	CRANKS Score	FDR
SLC29A1	-3.81	<0.01
UCHL5	-3.19	<0.01
UCK2	-2.79	0.02
PTMS	-2.73	0.06
TBRG4	-2.72	0.06
QRICH1	-2.72	0.09
ZNHIT6	-2.50	0.16
COX11	-2.49	0.06
FASTKD5	-2.47	0.18
NFRKB	-2.45	0.07
ANAPC15	-2.42	0.14
C16orf72	-2.40	0.14
QARS	-2.39	0.47
DHODH	-2.37	0.39
SELRC1	-2.31	0.13
TBX21	-2.29	0.19
TSC2	-2.23	0.16
GTF3C1	-2.21	0.33
DEPDC4	-2.20	0.26
INO80	-2.19	0.33
DPAGT1	-2.18	0.27
OTUD5	-2.17	0.34
COA3	-2.17	0.27
ZNF704	-2.16	0.27
MICAL2	-2.13	0.21
LRPPRC	-2.11	0.32
C15orf62	-2.08	0.26
ZNF431	-2.08	0.37
SCO2	-2.06	0.33
NPRL2	-2.06	0.33
NDUFAF4	2.89	<0.01
NDUFC2	2.90	<0.01
NDUFAF3	2.91	<0.01
CXorf56	2.92	<0.01
ATP5SL	2.95	<0.01
NDUFB8	2.97	0.00
FASTKD2	2.99	<0.01
NFU1	3.04	0.01
OXSM	3.12	0.00
SLC25A51	3.12	0.00
NDUFB5	3.13	0.00
NDUFB11	3.15	0.00
MTO1	3.24	0.00
GLRX5	3.30	0.00
ACAD9	3.35	0.00
NUBPL	3.36	0.00
GRSF1	3.36	0.00
NDUFAF6	3.39	0.00
NDUFA11	3.46	0.00
IBA57	3.50	0.00
SEPSECS	3.50	0.00
NDUFAF7	3.56	0.00
NDUFAF5	3.62	0.00
NDUFB7	3.67	0.00
SFXN4	3.69	0.00
NDUFB9	3.75	0.00
NDUFA2	3.76	0.00
COQ7	3.93	0.00
NDUFA1	4.17	0.00
FOXRED1	4.61	0.00

Screen	Correlation	Plot
Oligomycin-A 2μM R00 exp25	0.124	View
Hydroxyurea 100μM R07 exp329	0.075	View
Ribavirin 10 to 15μM on day4 R04 exp160	0.066	View
UM0125461 0.74μM R02 exp84	0.061	View
Trientine 500μM R08 exp534	0.06	View
Thimerosal 0.85μM R08 exp529	0.059	View
Genistein 15μM R07 exp360	0.099	View
Artemisinin 50μM R08 exp450	0.098	View
Atovaquone 15μM R08 exp451	0.098	View
Calcium Ionophore 0.4μM R07 exp342	0.056	View

GO Term	Fold Change	Genes
Ino80 complex	142.05	UCHL5,NFRKB,INO80
positive regulation of telomere maintenance in response to DNA damage	142.05	UCHL5,NFRKB,INO80
regulation of DNA strand elongation	124.29	UCHL5,NFRKB,INO80
regulation of telomere maintenance in response to DNA damage	110.48	UCHL5,NFRKB,INO80
INO80-type complex	79.55	UCHL5,NFRKB,INO80

GO Term	Fold Change	Genes
NADH dehydrogenase complex assembly	191.22	FOXRED1,NDUFA1,NDUFA2,NDUFB9,NDUFB7,NDUFAF5,NDUFAF7,NDUFA11,NDUFAF6,NUBPL,ACAD9,NDUFB11,NDUFB5,NDUFB8,DMAC2,NDUFAF3,NDUFC2,NDUFAF4
mitochondrial respiratory chain complex I assembly	191.22	FOXRED1,NDUFA1,NDUFA2,NDUFB9,NDUFB7,NDUFAF5,NDUFAF7,NDUFA11,NDUFAF6,NUBPL,ACAD9,NDUFB11,NDUFB5,NDUFB8,DMAC2,NDUFAF3,NDUFC2,NDUFAF4
NADH dehydrogenase complex	134.73	FOXRED1,NDUFA1,NDUFA2,NDUFB9,NDUFB7,NDUFA11,NDUFB11,NDUFB5,NDUFB8,NDUFC2
respiratory chain complex I	134.73	FOXRED1,NDUFA1,NDUFA2,NDUFB9,NDUFB7,NDUFA11,NDUFB11,NDUFB5,NDUFB8,NDUFC2
mitochondrial respiratory chain complex I	131.52	FOXRED1,NDUFA1,NDUFA2,NDUFB9,NDUFB7,NDUFA11,NDUFB11,NDUFB5,NDUFB8,NDUFC2
mitochondrial respiratory chain complex assembly	114.29	FOXRED1,NDUFA1,NDUFA2,NDUFB9,NDUFB7,NDUFAF5,NDUFAF7,NDUFA11,NDUFAF6,NUBPL,ACAD9,NDUFB11,NDUFB5,NDUFB8,DMAC2,NDUFAF3,NDUFC2,NDUFAF4
proton motive force-driven ATP synthesis	82.86	NDUFA1,NDUFA2,NDUFB9,NDUFB7,NDUFA11,NDUFB11,NDUFB5,NDUFB8,NDUFC2
respiratory chain complex	74.65	FOXRED1,NDUFA1,NDUFA2,NDUFB9,NDUFB7,NDUFA11,NDUFB11,NDUFB5,NDUFB8,NDUFC2
mitochondrial respirasome	73.65	FOXRED1,NDUFA1,NDUFA2,NDUFB9,NDUFB7,NDUFA11,NDUFB11,NDUFB5,NDUFB8,NDUFC2
ATP biosynthetic process	71.02	NDUFA1,NDUFA2,NDUFB9,NDUFB7,NDUFA11,NDUFB11,NDUFB5,NDUFB8,NDUFC2
respirasome	67.37	FOXRED1,NDUFA1,NDUFA2,NDUFB9,NDUFB7,NDUFA11,NDUFB11,NDUFB5,NDUFB8,NDUFC2
purine ribonucleoside triphosphate biosynthetic process	61.38	NDUFA1,NDUFA2,NDUFB9,NDUFB7,NDUFA11,NDUFB11,NDUFB5,NDUFB8,NDUFC2
purine nucleoside triphosphate biosynthetic process	60.63	NDUFA1,NDUFA2,NDUFB9,NDUFB7,NDUFA11,NDUFB11,NDUFB5,NDUFB8,NDUFC2
oxidative phosphorylation	55.80	NDUFA1,NDUFA2,NDUFB9,NDUFB7,NDUFA11,NDUFB11,NDUFB5,SLC25A51,NDUFB8,NDUFC2
mitochondrion organization	23.67	FOXRED1,NDUFA1,NDUFA2,NDUFB9,NDUFB7,NDUFAF5,NDUFAF7,NDUFA11,NDUFAF6,NUBPL,ACAD9,NDUFB11,NDUFB5,NDUFB8,DMAC2,NDUFAF3,NDUFC2,NDUFAF4
mitochondrial inner membrane	21.71	FOXRED1,NDUFA1,COQ7,NDUFA2,NDUFB9,SFXN4,NDUFB7,NDUFAF5,NDUFA11,NDUFAF6,ACAD9,NDUFB11,NDUFB5,SLC25A51,NDUFB8,NDUFAF3,NDUFC2,NDUFAF4
organelle inner membrane	19.50	FOXRED1,NDUFA1,COQ7,NDUFA2,NDUFB9,SFXN4,NDUFB7,NDUFAF5,NDUFA11,NDUFAF6,ACAD9,NDUFB11,NDUFB5,SLC25A51,NDUFB8,NDUFAF3,NDUFC2,NDUFAF4
mitochondrial membrane	14.10	FOXRED1,NDUFA1,COQ7,NDUFA2,NDUFB9,SFXN4,NDUFB7,NDUFAF5,NDUFA11,NDUFAF6,ACAD9,NDUFB11,NDUFB5,SLC25A51,NDUFB8,NDUFAF3,NDUFC2,NDUFAF4
mitochondrial envelope	13.24	FOXRED1,NDUFA1,COQ7,NDUFA2,NDUFB9,SFXN4,NDUFB7,NDUFAF5,NDUFA11,NDUFAF6,ACAD9,NDUFB11,NDUFB5,SLC25A51,NDUFB8,NDUFAF3,NDUFC2,NDUFAF4

HMS-I2 10μM R06 exp288

Mechanism of Action

Technical Notes

Compound References

Compound Supplier

Compound Characterization

Dose Response Curve

Screen Summary

Screen Results