Compound Detail

CHEMBL512926

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CC(=O)Nc1ccc(S(=O)(=O)c2cc(O)c3ccccc3c2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL512926
Phase	Preclinical
Structure Type	MOL
InChI Key	SMPMCULEFKQGJW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.4

MW (Da)

3.04

ALogP

HBA

HBD

103.7

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III CHEMBL3640	IC50	8.43	8.43	3.8	1
Unchecked CHEMBL612545	IC50	7.93	7.93	11.8	1
Beta-ketoacyl-ACP-synthase III CHEMBL4968	IC50	7.53	7.53	29.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III	IC50	=	3.76	nM	8.43	Inhibition of Mycobacterium tuberculosis FabH	18996691
Unchecked	IC50	=	11.8	nM	7.93	Inhibition of Escherichia coli FabH	18996691
Beta-ketoacyl-ACP-synthase III	IC50	=	29.6	nM	7.53	Inhibition of Plasmodium falciparum FabH	18996691

PubMed	DOI	Target Context	# Activities
18996691	10.1016/j.bmcl.2008.10.097	Unchecked	1
18996691	10.1016/j.bmcl.2008.10.097	Beta-ketoacyl-ACP-synthase III	1
18996691	10.1016/j.bmcl.2008.10.097	Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III	1
18996691	10.1016/j.bmcl.2008.10.097	Escherichia coli	1
18996691	10.1016/j.bmcl.2008.10.097	Plasmodium falciparum	1

Data from ChEMBL 36 via Core Engine