Compound Detail

CHEMBL514511

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CN(C(=O)c1ccc(C(=O)Nc2ccccc2N)cc1)c1cccc(Nc2nccc(-c3cccnc3)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL514511
Phase	Preclinical
Structure Type	MOL
InChI Key	CECVMCWVJXADBQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

515.6

MW (Da)

5.39

ALogP

HBA

HBD

126.1

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.94

EC50 1 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	5.94	5.94	1160.0	1
Histone deacetylase CHEMBL2093865	EC50	5.8	5.8	1600.0	1
K562 CHEMBL385	IC50	5.7	5.7	2000.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.21	5.21	6100.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.14	5.14	7300.0	1
HeLa CHEMBL399	IC50	5.04	5.04	9100.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	4.51	4.49	31000.0	2
Unchecked CHEMBL612545	IC50	4.42	4.42	38000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	1160.0	nM	5.94	Inhibition of human recombinant HDAC1 expressed in HEK293 cells	19301902
Histone deacetylase	EC50	=	1600.0	nM	5.8	Inhibition of HDAC in human HeLa cells assessed as induction of cellular histone...	19301902
K562	IC50	=	2000.0	nM	5.7	Cytotoxicity against human K562 cells after 72 hrs by alamar-blue cell viability...	19301902
Vascular endothelial growth factor receptor 2	IC50	=	6100.0	nM	5.21	Inhibition of VEGFR2 by liquid scintillation counting	19301902
Platelet-derived growth factor receptor beta	IC50	=	7300.0	nM	5.14	Inhibition of PDGFRbeta by liquid scintillation counting	19301902
HeLa	IC50	=	9100.0	nM	5.04	Cytotoxicity against human HeLa cells after 72 hrs by alamar-blue cell viability...	19301902
Tyrosine-protein kinase ABL1	IC50	=	31000.0	nM	4.51	Inhibition of wild-type c-Abl by liquid scintillation counting	19301902
Tyrosine-protein kinase ABL1	IC50	=	34000.0	nM	4.47	Inhibition of c-Abl T315I mutant by liquid scintillation counting	19301902
Unchecked	IC50	=	38000.0	nM	4.42	Inhibition of PKA 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