Compound Detail

CHEMBL4437865

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Cc1cc(C)cc(SCc2ccc(C(=O)Nc3ccccc3N)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4437865
Phase	Preclinical
Structure Type	MOL
InChI Key	CEJGRXNVIYUAOO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.5

MW (Da)

5.43

ALogP

HBA

HBD

55.1

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	7.7	7.7	20.0	1
Histone deacetylase 2 CHEMBL1937	IC50	6.86	6.86	139.0	1
Histone deacetylase 3/NCoR1 CHEMBL3038484	IC50	6.42	6.42	381.0	1
HeLa CHEMBL399	IC50	5.68	5.68	2090.0	1
HCT-116 CHEMBL394	IC50	5.6	5.6	2490.0	1
SMMC-7721 CHEMBL613831	IC50	5.56	5.56	2760.0	1
A549 CHEMBL392	IC50	5.54	5.54	2890.0	1
NIH3T3 CHEMBL614822	IC50	5.48	5.48	3340.0	1
A-375 CHEMBL613859	IC50	5.43	5.43	3670.0	1
Histone deacetylase CHEMBL2093865	IC50	4.97	4.97	10720.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	20.0	nM	7.7	Inhibition of recombinant human His tagged HDAC1 expressed in baculovirus infect...	31103900
Histone deacetylase 2	IC50	=	139.0	nM	6.86	Inhibition of recombinant human HDAC2 assessed as decrease in deacetylation of F...	31103900
Histone deacetylase 3/NCoR1	IC50	=	381.0	nM	6.42	Inhibition of recombinant human HDAC3/NCOR1 assessed as decrease in deacetylatio...	31103900
HeLa	IC50	=	2090.0	nM	5.68	Antiproliferative activity against human HeLa cells assessed as decrease in cell...	31103900
HCT-116	IC50	=	2490.0	nM	5.6	Antiproliferative activity against human HCT116 cells assessed as decrease in ce...	31103900
SMMC-7721	IC50	=	2760.0	nM	5.56	Antiproliferative activity against human SMMC7721 cells assessed as decrease in ...	31103900
A549	IC50	=	2890.0	nM	5.54	Antiproliferative activity against human A549 cells assessed as decrease in cell...	31103900
NIH3T3	IC50	=	3340.0	nM	5.48	Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell viability...	31103900
A-375	IC50	=	3670.0	nM	5.43	Antiproliferative activity against human A375 cells assessed as decrease in cell...	31103900
Histone deacetylase	IC50	=	10720.0	nM	4.97	Inhibition of HDAC in human HeLa cell nuclear extract assessed as decrease in de...	31103900

PubMed	DOI	Target Context	# Activities
31103900	10.1016/j.ejmech.2019.05.007	A-375	3
31103900	10.1016/j.ejmech.2019.05.007	A549	3
31103900	10.1016/j.ejmech.2019.05.007	SMMC-7721	3
31103900	10.1016/j.ejmech.2019.05.007	HCT-116	3
31103900	10.1016/j.ejmech.2019.05.007	HeLa	3
31103900	10.1016/j.ejmech.2019.05.007	Histone deacetylase 1	1
31103900	10.1016/j.ejmech.2019.05.007	Histone deacetylase 2	1
31103900	10.1016/j.ejmech.2019.05.007	Histone deacetylase 3/NCoR1	1
31103900	10.1016/j.ejmech.2019.05.007	Histone deacetylase 6	1
31103900	10.1016/j.ejmech.2019.05.007	Histone deacetylase 8	1
31103900	10.1016/j.ejmech.2019.05.007	Histone deacetylase	1
31103900	10.1016/j.ejmech.2019.05.007	NIH3T3	1

Data from ChEMBL 36 via Core Engine