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Compound Detail

CHEMBL2391572

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O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391572
Phase Preclinical
Structure Type MOL
InChI Key SJMQTTISZPIKBR-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.24
ALogP
4
HBA
2
HBD
88.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O3S
MW 367.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.90

Activity Summary

IC50 9 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.52 8.148 3.0 5
Cytochrome P450 2C9
CHEMBL3397
 IC50 7.17 7.165 68.0 2
A2780
CHEMBL614004
 IC50 6.84 6.82 144.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 3.0 nM 8.52 Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincuba... 23668988
Nicotinamide phosphoribosyltransferase IC50 = 3.0 nM 8.52 Inhibition of human full length C-terminal His6-tagged NAMPT expressed in Escher... 27541271
Nicotinamide phosphoribosyltransferase IC50 = 3.5 nM 8.46 Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in ... -
Nicotinamide phosphoribosyltransferase IC50 = 4.0 nM 8.4 Inhibition of Nampt (unknown origin) using NAM/PRPP as substrate preincubated fo... 23617784
Cytochrome P450 2C9 IC50 = 68.0 nM 7.17 Inhibition of CYP2C9 in human liver microsomes after 30 mins 23668988
Cytochrome P450 2C9 IC50 = 70.0 nM 7.16 Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as ... 27541271
A2780 IC50 = 144.0 nM 6.84 Antiproliferative activity against human A2780 cells after 72 hrs by sulforhodam... 23668988
Nicotinamide phosphoribosyltransferase IC50 = 144.0 nM 6.84 Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability ... 27541271
A2780 IC50 = 160.0 nM 6.8 Cytotoxicity against human A2780 cells after 72 hrs by SRB assay 23617784

Literature References

PubMed DOI Target Context # Activities
23668988 10.1016/j.bmcl.2013.04.040 A2780 2
27541271 10.1021/acs.jmedchem.6b00697 Nicotinamide phosphoribosyltransferase 2
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 3A4 2
27541271 10.1021/acs.jmedchem.6b00697 NON-PROTEIN TARGET 2
23617784 10.1021/jm400186h No relevant target 1
23617784 10.1021/jm400186h Liver microsomes 1
23617784 10.1021/jm400186h Liver 1
23617784 10.1021/jm400186h A2780 1
23617784 10.1021/jm400186h Nicotinamide phosphoribosyltransferase 1
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
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 2C9 1
27541271 10.1021/acs.jmedchem.6b00697 No relevant target 1

Data from ChEMBL 36 via Core Engine