Compound Detail

CHEMBL492956

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O=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL492956
Phase	Preclinical
Structure Type	MOL
InChI Key	DVPOFWNODQBJNT-DHZHZOJOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.5

MW (Da)

4.72

ALogP

HBA

HBD

116.2

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.26

EC50 1 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 6 CHEMBL1865	IC50	7.26	7.26	55.0	1
Histone deacetylase 1 CHEMBL325	IC50	7.0	7.0	100.0	1
Histone deacetylase CHEMBL2093865	EC50	5.82	5.82	1500.0	1
K562 CHEMBL385	IC50	5.72	5.72	1900.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.4	5.375	4000.0	2
HeLa CHEMBL399	IC50	5.23	5.23	5920.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.06	5.06	8700.0	1
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
Histone deacetylase 6	IC50	=	55.0	nM	7.26	Inhibition of human recombinant HDAC6 expressed in HEK293 cells	19301902
Histone deacetylase 1	IC50	=	100.0	nM	7.0	Inhibition of human recombinant HDAC1 expressed in HEK293 cells	19301902
Histone deacetylase	EC50	=	1500.0	nM	5.82	Inhibition of HDAC in human HeLa cells assessed as induction of cellular histone...	19301902
K562	IC50	=	1900.0	nM	5.72	Cytotoxicity against human K562 cells after 72 hrs by alamar-blue cell viability...	19301902
Tyrosine-protein kinase ABL1	IC50	=	4000.0	nM	5.4	Inhibition of c-Abl T315I mutant by liquid scintillation counting	19301902
Tyrosine-protein kinase ABL1	IC50	=	4500.0	nM	5.35	Inhibition of wild-type c-Abl by liquid scintillation counting	19301902
HeLa	IC50	=	5920.0	nM	5.23	Cytotoxicity against human HeLa cells after 72 hrs by alamar-blue cell viability...	19301902
Vascular endothelial growth factor receptor 2	IC50	=	8700.0	nM	5.06	Inhibition of VEGFR2 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

PubMed	DOI	Target Context	# Activities
19301902	10.1021/jm800988r	Tyrosine-protein kinase ABL1	2
19301902	10.1021/jm800988r	Bcr/Abl fusion protein	2
19301902	10.1021/jm800988r	Histone deacetylase 6	1
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	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