Compound Detail

CHEMBL371380

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COc1ccc(-c2c(C)n[nH]c2-c2cc(Cl)c(O)cc2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL371380
Phase	Preclinical
Structure Type	MOL
InChI Key	NOPCVCOFHGDYAB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.8

MW (Da)

4.13

ALogP

HBA

HBD

78.4

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.82

Ki 1 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	6.82	6.82	150.0	1
ATP-dependent molecular chaperone HSC82 CHEMBL4199	IC50	5.77	5.77	1700.0	1
Cell cycle histidine kinase CckA CHEMBL4295627	Ki	5.42	5.42	3800.0	1
Cell cycle histidine kinase CckA CHEMBL4295627	IC50	4.91	4.91	12300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Heat shock protein HSP 90-alpha	IC50	=	150.0	nM	6.82	Inhibitory concentration against activity of Hsp90 was determined by fluorescenc...	15974572
ATP-dependent molecular chaperone HSC82	IC50	=	1700.0	nM	5.77	Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerev...	15974572
Cell cycle histidine kinase CckA	Ki	=	3800.0	nM	5.42	Competitive inhibition of Caulobacter vibrioides full length wild type cell cycl...	29110989
Cell cycle histidine kinase CckA	IC50	=	12300.0	nM	4.91	Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase Cck...	29110989

PubMed	DOI	Target Context	# Activities
29110989	10.1016/j.bmcl.2017.10.036	Cell cycle histidine kinase CckA	4
29110989	10.1016/j.bmcl.2017.10.036	Virulence sensor histidine kinase PhoQ	3
15974572	10.1021/jm050355z	Heat shock protein HSP 90-alpha	1
15974572	10.1021/jm050355z	ATP-dependent molecular chaperone HSC82	1
15974572	10.1021/jm050355z	HCT-116	1
29110989	10.1016/j.bmcl.2017.10.036	Histidine protein kinase DivJ	1
29110989	10.1016/j.bmcl.2017.10.036	Unchecked	1
29110989	10.1016/j.bmcl.2017.10.036	Erythrocyte	1
29110989	10.1016/j.bmcl.2017.10.036	Escherichia coli	1
29110989	10.1016/j.bmcl.2017.10.036	Bacillus subtilis	1
29110989	10.1016/j.bmcl.2017.10.036	Caulobacter vibrioides	1

Data from ChEMBL 36 via Core Engine