Compound Detail

CHEMBL210149

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CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL210149
Phase	Preclinical
Structure Type	MOL
InChI Key	MJGCPQJHUDAXAP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.5

MW (Da)

4.28

ALogP

HBA

HBD

72.2

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.2

EC50 1 meas. best 6.06

Kd 1 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Kd	6.52	6.52	300.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	6.2	6.2	630.0	1
Hepatitis C virus CHEMBL379	EC50	6.06	6.06	870.0	1
MV4-11 CHEMBL613835	IC50	5.8	5.8	1600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	300.0	nM	6.52	Binding affinity to HCV NS4B protease by fluorescence assay	26241789
Receptor-type tyrosine-protein kinase FLT3	IC50	=	630.0	nM	6.2	Inhibition of FLT3	16580199
Hepatitis C virus	EC50	=	870.0	nM	6.06	Antiviral activity against HCV genotype 1b infected in human Huh7 cells assessed...	26241789
MV4-11	IC50	=	1600.0	nM	5.8	Antiproliferative activity against human MV4-11 cells	16580199

PubMed	DOI	Target Context	# Activities
16580199	10.1016/j.bmcl.2006.03.032	Receptor-type tyrosine-protein kinase FLT3	1
16580199	10.1016/j.bmcl.2006.03.032	MV4-11	1
26241789	10.1021/acs.jmedchem.5b00825	Hepatitis C virus	1
26241789	10.1021/acs.jmedchem.5b00825	Unchecked	1

Data from ChEMBL 36 via Core Engine