Compound Detail

CHEMBL513790

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O=P([O-])([O-])C(CCCc1ccc(-c2ccccc2)cc1)S(=O)(=O)[O-].[K+].[K+].[K+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL513790
Phase	Preclinical
Structure Type	MOL
InChI Key	LBNUOQAEVSXSSE-UHFFFAOYSA-K
Parent Compound	CHEMBL1207093
Active Moiety	CHEMBL1207093

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.4

MW (Da)

3.07

ALogP

HBA

HBD

111.9

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 6.46

Ki 1 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
4,4'-diapophytoene synthase CHEMBL5440	Ki	8.22	8.22	6.0	1
Squalene synthase CHEMBL3338	IC50	6.46	6.46	350.0	1
Staphylococcus aureus CHEMBL352	IC50	6.46	6.46	350.0	1
4,4'-diapophytoene synthase CHEMBL5440	IC50	4.66	4.66	21900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
4,4'-diapophytoene synthase	Ki	=	6.0	nM	8.22	Inhibition of Staphylococcus aureus CrtM	38283229
Staphylococcus aureus	IC50	=	350.0	nM	6.46	Inhibition of staphyloxanthin biosynthesis in Staphylococcus aureus Pig1 isolate...	19191557
Squalene synthase	IC50	=	350.0	nM	6.46	Inhibition of human recombinant squalene synthase expressed in Escherichia coli ...	19191557
4,4'-diapophytoene synthase	IC50	=	21900.0	nM	4.66	Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escher...	19191557

PubMed	DOI	Target Context	# Activities
19191557	10.1021/jm801023u	Unchecked	2
19191557	10.1021/jm801023u	4,4'-diapophytoene synthase	1
19191557	10.1021/jm801023u	Staphylococcus aureus	1
19191557	10.1021/jm801023u	Squalene synthase	1
38283229	10.1039/d3md00580a	4,4'-diapophytoene synthase	1

Data from ChEMBL 36 via Core Engine