Compound Detail

CHEMBL2393191

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C[C@@H]1COC[C@@H](C)N1S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2393191
Phase	Preclinical
Structure Type	MOL
InChI Key	ISCDPZSEQPQDJM-HUUCEWRRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

2.20

ALogP

HBA

HBD

100.6

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nicotinamide phosphoribosyltransferase CHEMBL1744525	IC50	7.28	7.28	52.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	6.22	6.22	601.0	1
A2780 CHEMBL614004	IC50	6.13	6.13	745.0	1

Parameter	Value	Units	Species
CL	17.0	mL.min-1.kg-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nicotinamide phosphoribosyltransferase	IC50	=	52.0	nM	7.28	Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincuba...	23668988
Cytochrome P450 2C9	IC50	=	601.0	nM	6.22	Inhibition of CYP2C9 in human liver microsomes after 30 mins	23668988
A2780	IC50	=	745.0	nM	6.13	Antiproliferative activity against human A2780 cells after 72 hrs by sulforhodam...	23668988

PubMed	DOI	Target Context	# Activities
23668988	10.1016/j.bmcl.2013.04.040	A2780	2
23668988	10.1016/j.bmcl.2013.04.040	Liver microsomes	1
23668988	10.1016/j.bmcl.2013.04.040	Cytochrome P450 2C9	1
23668988	10.1016/j.bmcl.2013.04.040	Nicotinamide phosphoribosyltransferase	1

Data from ChEMBL 36 via Core Engine