Compound Detail

CHEMBL4446236

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COc1ccc(SCc2ccc(C(=O)Nc3ccccc3N)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4446236
Phase	Preclinical
Structure Type	MOL
InChI Key	OHHKIRZGQVDOQY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.5

MW (Da)

4.82

ALogP

HBA

HBD

64.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	7.8	7.8	16.0	1
Histone deacetylase 3/NCoR1 CHEMBL3038484	IC50	6.87	6.87	136.0	1
Histone deacetylase 2 CHEMBL1937	IC50	6.69	6.69	205.0	1
HCT-116 CHEMBL394	IC50	5.79	5.79	1640.0	1
SMMC-7721 CHEMBL613831	IC50	5.66	5.66	2170.0	1
HeLa CHEMBL399	IC50	5.62	5.62	2390.0	1
A549 CHEMBL392	IC50	5.59	5.59	2570.0	1
A-375 CHEMBL613859	IC50	5.52	5.52	3010.0	1
NIH3T3 CHEMBL614822	IC50	5.39	5.39	4040.0	1

Parameter	Value	Units	Species
AUC	737.0	ng.hr.mL-1	Mus musculus
AUC	740.0	ng.hr.mL-1	Mus musculus
CL	90.1	mL.min-1.kg-1	Mus musculus
T1/2	2.24	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	16.0	nM	7.8	Inhibition of recombinant human His tagged HDAC1 expressed in baculovirus infect...	31103900
Histone deacetylase 3/NCoR1	IC50	=	136.0	nM	6.87	Inhibition of recombinant human HDAC3/NCOR1 assessed as decrease in deacetylatio...	31103900
Histone deacetylase 2	IC50	=	205.0	nM	6.69	Inhibition of recombinant human HDAC2 assessed as decrease in deacetylation of F...	31103900
HCT-116	IC50	=	1640.0	nM	5.79	Antiproliferative activity against human HCT116 cells assessed as decrease in ce...	31103900
SMMC-7721	IC50	=	2170.0	nM	5.66	Antiproliferative activity against human SMMC7721 cells assessed as decrease in ...	31103900
HeLa	IC50	=	2390.0	nM	5.62	Antiproliferative activity against human HeLa cells assessed as decrease in cell...	31103900
A549	IC50	=	2570.0	nM	5.59	Antiproliferative activity against human A549 cells assessed as decrease in cell...	31103900
A-375	IC50	=	3010.0	nM	5.52	Antiproliferative activity against human A375 cells assessed as decrease in cell...	31103900
NIH3T3	IC50	=	4040.0	nM	5.39	Cytotoxicity against mouse NIH/3T3 cells assessed as reduction in cell viability...	31103900

PubMed	DOI	Target Context	# Activities
31103900	10.1016/j.ejmech.2019.05.007	A549	32
31103900	10.1016/j.ejmech.2019.05.007	ADMET	6
31103900	10.1016/j.ejmech.2019.05.007	A-375	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	2
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	NIH3T3	1

Data from ChEMBL 36 via Core Engine