Compound Detail

CHEMBL474208

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Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL474208
Phase	Preclinical
Structure Type	MOL
InChI Key	AAAHTCZONLHYSA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

512.6

MW (Da)

6.10

ALogP

HBA

HBD

122.0

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.33

EC50 1 meas. best 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	6.33	6.33	470.0	1
Histone deacetylase CHEMBL2093865	EC50	5.76	5.76	1740.0	1
K562 CHEMBL385	IC50	5.72	5.72	1890.0	1
HeLa CHEMBL399	IC50	5.47	5.47	3400.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.05	4.835	9000.0	2
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	4.92	4.92	12000.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	4.55	4.55	28000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	470.0	nM	6.33	Inhibition of human recombinant HDAC1 expressed in HEK293 cells	19301902
Histone deacetylase	EC50	=	1740.0	nM	5.76	Inhibition of HDAC in human HeLa cells assessed as induction of cellular histone...	19301902
K562	IC50	=	1890.0	nM	5.72	Cytotoxicity against human K562 cells after 72 hrs by alamar-blue cell viability...	19301902
HeLa	IC50	=	3400.0	nM	5.47	Cytotoxicity against human HeLa cells after 72 hrs by alamar-blue cell viability...	19301902
Tyrosine-protein kinase ABL1	IC50	=	9000.0	nM	5.05	Inhibition of c-Abl T315I mutant by liquid scintillation counting	19301902
Vascular endothelial growth factor receptor 2	IC50	=	12000.0	nM	4.92	Inhibition of VEGFR2 by liquid scintillation counting	19301902
Tyrosine-protein kinase ABL1	IC50	=	24000.0	nM	4.62	Inhibition of wild-type c-Abl by liquid scintillation counting	19301902
Platelet-derived growth factor receptor beta	IC50	=	28000.0	nM	4.55	Inhibition of PDGFRbeta by liquid scintillation counting	19301902

PubMed	DOI	Target Context	# Activities
19301902	10.1021/jm800988r	Tyrosine-protein kinase ABL1	2
19301902	10.1021/jm800988r	Histone deacetylase 1	1
19301902	10.1021/jm800988r	Histone deacetylase	1
19301902	10.1021/jm800988r	K562	1
19301902	10.1021/jm800988r	HeLa	1
19301902	10.1021/jm800988r	Histone deacetylase 6	1
19301902	10.1021/jm800988r	Vascular endothelial growth factor receptor 2	1
19301902	10.1021/jm800988r	Platelet-derived growth factor receptor beta	1
19301902	10.1021/jm800988r	Unchecked	1

Data from ChEMBL 36 via Core Engine