Compound Detail

CHEMBL191228

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Oc1cc(O)c(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)cc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL191228
Phase	Preclinical
Structure Type	MOL
InChI Key	VCOQUJZTHUQIBZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.8

MW (Da)

3.58

ALogP

HBA

HBD

87.6

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-dependent molecular chaperone HSP82 CHEMBL3536	IC50	5.8	5.8	1600.0	1
Cell cycle histidine kinase CckA CHEMBL4295627	IC50	4.49	4.49	32300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-dependent molecular chaperone HSP82	IC50	=	1600.0	nM	5.8	Inhibition of yeast Hsp90 ATPase activity	15955698
Cell cycle histidine kinase CckA	IC50	=	32300.0	nM	4.49	Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase Cck...	29110989

PubMed	DOI	Target Context	# Activities
29110989	10.1016/j.bmcl.2017.10.036	Virulence sensor histidine kinase PhoQ	3
29110989	10.1016/j.bmcl.2017.10.036	Cell cycle histidine kinase CckA	2
15955698	10.1016/j.bmcl.2005.05.046	ATP-dependent molecular chaperone HSP82	1
15955698	10.1016/j.bmcl.2005.05.046	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