Compound Detail

CHEMBL515432

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccccc3N)cc2)cc1Nc1ncc(-c2cccnc2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL515432
Phase	Preclinical
Structure Type	MOL
InChI Key	MMIKNEYLJPHVLH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

520.6

MW (Da)

6.34

ALogP

HBA

HBD

122.0

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.77

EC50 1 meas. best 5.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	6.77	6.77	170.0	1
K562 CHEMBL385	IC50	6.07	6.07	850.0	1
Histone deacetylase CHEMBL2093865	EC50	5.83	5.83	1470.0	1
HeLa CHEMBL399	IC50	5.35	5.35	4450.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.06	5.06	8700.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	4.85	4.66	14000.0	2
Histone deacetylase 6 CHEMBL1865	IC50	4.68	4.68	20900.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	4.34	4.34	46000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	170.0	nM	6.77	Inhibition of human recombinant HDAC1 expressed in HEK293 cells	19301902
K562	IC50	=	850.0	nM	6.07	Cytotoxicity against human K562 cells after 72 hrs by alamar-blue cell viability...	19301902
Histone deacetylase	EC50	=	1470.0	nM	5.83	Inhibition of HDAC in human HeLa cells assessed as induction of cellular histone...	19301902
HeLa	IC50	=	4450.0	nM	5.35	Cytotoxicity against human HeLa cells after 72 hrs by alamar-blue cell viability...	19301902
Platelet-derived growth factor receptor beta	IC50	=	8700.0	nM	5.06	Inhibition of PDGFRbeta by liquid scintillation counting	19301902
Tyrosine-protein kinase ABL1	IC50	=	14000.0	nM	4.85	Inhibition of c-Abl T315I mutant by liquid scintillation counting	19301902
Histone deacetylase 6	IC50	=	20900.0	nM	4.68	Inhibition of human recombinant HDAC6 expressed in HEK293 cells	19301902
Tyrosine-protein kinase ABL1	IC50	=	34000.0	nM	4.47	Inhibition of wild-type c-Abl by liquid scintillation counting	19301902
Vascular endothelial growth factor receptor 2	IC50	=	46000.0	nM	4.34	Inhibition of VEGFR2 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	Platelet-derived growth factor receptor beta	1
19301902	10.1021/jm800988r	Vascular endothelial growth factor receptor 2	1
19301902	10.1021/jm800988r	Unchecked	1

Data from ChEMBL 36 via Core Engine