Compound Detail

CHEMBL404731

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COc1ccc(NC(=S)N2N=C(c3ccccc3O)C[C@H]2c2ccccc2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL404731
Phase	Preclinical
Structure Type	MOL
InChI Key	HUHNAEABSPYMME-FQEVSTJZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

419.5

MW (Da)

4.65

ALogP

HBA

HBD

77.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
AMP-binding enzyme family protein CHEMBL3308969	IC50	6.7	6.7	200.0	1
Yersinia pestis CHEMBL614597	IC50	6.0	6.0	1000.0	1
Mycobacterium tuberculosis CHEMBL360	IC50	4.55	4.55	28000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
AMP-binding enzyme family protein	IC50	=	200.0	nM	6.7	Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl grou...	18394884
Yersinia pestis	IC50	=	1000.0	nM	6.0	Antimicrobial activity against Yersinia pestis KIM6-2082.1+ in presence of iron ...	18394884
Mycobacterium tuberculosis	IC50	=	28000.0	nM	4.55	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv in presence ...	18394884

PubMed	DOI	Target Context	# Activities
18394884	10.1016/j.bmcl.2008.03.025	Mycobacterium tuberculosis	6
18394884	10.1016/j.bmcl.2008.03.025	Yersinia pestis	6
18394884	10.1016/j.bmcl.2008.03.025	AMP-binding enzyme family protein	2
18394884	10.1016/j.bmcl.2008.03.025	Unchecked	2
18394884	10.1016/j.bmcl.2008.03.025	HeLa	1

Data from ChEMBL 36 via Core Engine