Compound Detail

CHEMBL474863

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Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL474863
Phase	Preclinical
Structure Type	MOL
InChI Key	COKPSJDRWXOYAG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

507.6

MW (Da)

5.43

ALogP

HBA

HBD

134.9

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 6.92

EC50 1 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EOL1 CHEMBL614489	IC50	6.92	6.92	120.0	1
Histone deacetylase 1 CHEMBL325	IC50	6.35	6.35	450.0	1
K562 CHEMBL385	IC50	6.13	6.13	740.0	1
Histone deacetylase CHEMBL2093865	EC50	5.77	5.77	1700.0	1
CCRF-CEM CHEMBL382	IC50	5.75	5.75	1800.0	1
HeLa CHEMBL399	IC50	5.54	5.54	2900.0	1
A549 CHEMBL392	IC50	5.43	5.43	3740.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.36	5.36	4400.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.0	4.81	10000.0	2
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	4.89	4.89	13000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EOL1	IC50	=	120.0	nM	6.92	Cytotoxicity against human EOL-1 cells after 72 hrs by alamar-blue cell viabilit...	19301902
Histone deacetylase 1	IC50	=	450.0	nM	6.35	Inhibition of human recombinant HDAC1 expressed in HEK293 cells	19301902
K562	IC50	=	740.0	nM	6.13	Cytotoxicity against human K562 cells after 72 hrs by alamar-blue cell viability...	19301902
Histone deacetylase	EC50	=	1700.0	nM	5.77	Inhibition of HDAC in human HeLa cells assessed as induction of cellular histone...	19301902
CCRF-CEM	IC50	=	1800.0	nM	5.75	Cytotoxicity against human CCRF-CEM cells after 72 hrs by alamar-blue cell viabi...	19301902
HeLa	IC50	=	2900.0	nM	5.54	Cytotoxicity against human HeLa cells after 72 hrs by alamar-blue cell viability...	19301902
A549	IC50	=	3740.0	nM	5.43	Cytotoxicity against human A549 cells after 72 hrs by alamar-blue cell viability...	19301902
Vascular endothelial growth factor receptor 2	IC50	=	4400.0	nM	5.36	Inhibition of VEGFR2 by liquid scintillation counting	19301902
Tyrosine-protein kinase ABL1	IC50	=	10000.0	nM	5.0	Inhibition of c-Abl T315I mutant by liquid scintillation counting	19301902
Platelet-derived growth factor receptor beta	IC50	=	13000.0	nM	4.89	Inhibition of PDGFRbeta 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

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	K562	1
19301902	10.1021/jm800988r	Histone deacetylase	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
19301902	10.1021/jm800988r	A549	1
19301902	10.1021/jm800988r	EOL1	1
19301902	10.1021/jm800988r	CCRF-CEM	1

Data from ChEMBL 36 via Core Engine