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Compound Detail

CHEMBL2393173

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O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)N[C@H]2CCC[C@H](O)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2393173
Phase Preclinical
Structure Type MOL
InChI Key NZHVOTHTFNAUNB-IRXDYDNUSA-N
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
1.99
ALogP
5
HBA
4
HBD
120.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N4O4S
MW 404.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.47

Activity Summary

IC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.4 8.4 4.0 1
A2780
CHEMBL614004
 IC50 7.38 7.38 42.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 61.0 mL.min-1.kg-1 Mus musculus
CL 19.0 mL.min-1.kg-1 Mus musculus
CL 4.0 mL.min-1.kg-1 Homo sapiens
Fu 0.35 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 4.0 nM 8.4 Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincuba... 23668988
A2780 IC50 = 42.0 nM 7.38 Antiproliferative activity against human A2780 cells after 72 hrs by sulforhodam... 23668988

Literature References

PubMed DOI Target Context # Activities
23668988 10.1016/j.bmcl.2013.04.040 A2780 2
23668988 10.1016/j.bmcl.2013.04.040 Liver 1
23668988 10.1016/j.bmcl.2013.04.040 No relevant target 1
23668988 10.1016/j.bmcl.2013.04.040 Plasma 1
23668988 10.1016/j.bmcl.2013.04.040 MDCK 1
23668988 10.1016/j.bmcl.2013.04.040 Hepatocyte 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

Data from ChEMBL 36 via Core Engine