Compound Detail

CHEMBL596761

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COc1cc2ncnc(NCc3ccccc3)c2cc1OCCCCCCC(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL596761
Phase	Preclinical
Structure Type	MOL
InChI Key	GWEFXJQVLISMDM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.5

MW (Da)

4.09

ALogP

HBA

HBD

105.6

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase CHEMBL2093865	IC50	8.38	8.38	4.2	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	7.0	6.825	100.0	2
Epidermal growth factor receptor CHEMBL203	IC50	7.0	7.0	99.4	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.0	6.3333	100.0	6
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase	IC50	=	4.2	nM	8.38	Inhibition of HDAC in human HeLa cell nuclear extract	20143778
Epidermal growth factor receptor	IC50	=	99.4	nM	7.0	Inhibition of EGFR	20143778
Receptor tyrosine-protein kinase erbB-2	IC50	=	100.0	nM	7.0	Inhibition of N-terminal GST-tagged human HER2 (Lys676 to Val1255 residues) expr...	-
NON-PROTEIN TARGET	IC50	=	100.0	nM	7.0	Cytotoxicity against human HCT116 cells assessed as growth inhibition by measuri...	-
NON-PROTEIN TARGET	IC50	=	100.0	nM	7.0	Cytotoxicity against human BxPC3 cells assessed as growth inhibition by measurin...	-
Receptor tyrosine-protein kinase erbB-2	IC50	=	225.2	nM	6.65	Inhibition of HER2	20143778
Vascular endothelial growth factor receptor 2	IC50	=	1000.0	nM	6.0	Inhibition of N-terminal GST-His6-thrombin cleavage site-fused human VEGFR2 (Asp...	-
NON-PROTEIN TARGET	IC50	=	1000.0	nM	6.0	Cytotoxicity against human CFPAC cells assessed as growth inhibition by measurin...	-
NON-PROTEIN TARGET	IC50	=	1000.0	nM	6.0	Cytotoxicity against HPAC cells assessed as growth inhibition by measuring ATP l...	-
NON-PROTEIN TARGET	IC50	=	1000.0	nM	6.0	Cytotoxicity against human MIAPaCa2 cells assessed as growth inhibition by measu...	-
NON-PROTEIN TARGET	IC50	=	1000.0	nM	6.0	Cytotoxicity against human PANC1 cells assessed as growth inhibition by measurin...	-

PubMed	DOI	Target Context	# Activities
20143778	10.1021/jm901453q	Histone deacetylase	1
20143778	10.1021/jm901453q	Epidermal growth factor receptor	1
20143778	10.1021/jm901453q	Receptor tyrosine-protein kinase erbB-2	1

Data from ChEMBL 36 via Core Engine