Compound Detail

CHEMBL496801

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(NO)C(CCCc1cccc(Oc2ccccc2)c1)P(=O)([O-])[O-].[K+].[K+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL496801
Phase	Preclinical
Structure Type	MOL
InChI Key	HBTBPRVGWKPRSW-UHFFFAOYSA-L
Parent Compound	CHEMBL1208103
Active Moiety	CHEMBL1208103

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.3

MW (Da)

2.85

ALogP

HBA

HBD

116.1

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.52

IC50 1 meas. best 5.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Squalene synthase CHEMBL3338	Ki	6.52	6.52	300.0	1
4,4'-diapophytoene synthase CHEMBL5440	Ki	5.39	5.39	4100.0	1
Staphylococcus aureus CHEMBL352	IC50	5.38	5.38	4200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Squalene synthase	Ki	=	300.0	nM	6.52	Inhibition of human recombinant squalene synthase expressed in Escherichia coli ...	19456099
4,4'-diapophytoene synthase	Ki	=	4100.0	nM	5.39	Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase ex...	19456099
Staphylococcus aureus	IC50	=	4200.0	nM	5.38	Inhibition of staphyloxanthin biosynthesis in Staphylococcus aureus isolate Pig1...	19456099

PubMed	DOI	Target Context	# Activities
19456099	10.1021/jm9001764	4,4'-diapophytoene synthase	1
19456099	10.1021/jm9001764	Staphylococcus aureus	1
19456099	10.1021/jm9001764	Squalene synthase	1
19456099	10.1021/jm9001764	MCF7	1
19456099	10.1021/jm9001764	NCI-H460	1
19456099	10.1021/jm9001764	SF-268	1

Data from ChEMBL 36 via Core Engine