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Compound Detail

CHEMBL2419504

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O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2ccncc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2419504
Phase Preclinical
Structure Type MOL
InChI Key IPFCGFBLRONVPM-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
3.59
ALogP
5
HBA
1
HBD
89.3
PSA (Ų)
0.56
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 C21H16N2O4S
MW 392.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.37

Activity Summary

IC50 9 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.05 7.912 9.0 5
A2780
CHEMBL614004
 IC50 8.05 7.9133 9.0 3
Cytochrome P450 2C9
CHEMBL3397
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 9.0 nM 8.05 Antiproliferative activity against human A2780 cells assessed as growth inhibiti... 23859118
A2780 IC50 = 9.0 nM 8.05 Cytotoxicity against human A2780 cells after 72 hrs by sulforhodamine B assay 23899614
Nicotinamide phosphoribosyltransferase IC50 = 9.0 nM 8.05 Inhibition of human NAMPT using NAM/PRPP as substrate incubated for 15 mins prio... 23899614
Nicotinamide phosphoribosyltransferase IC50 = 9.0 nM 8.05 Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability ... 27541271
Nicotinamide phosphoribosyltransferase IC50 = 15.0 nM 7.82 Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escheric... 23859118
Nicotinamide phosphoribosyltransferase IC50 = 15.0 nM 7.82 Inhibition of human C-terminal His6-tagged NAMPT expressed in Escherichia coli R... 25556090
Nicotinamide phosphoribosyltransferase IC50 = 15.0 nM 7.82 Inhibition of human full length C-terminal His6-tagged NAMPT expressed in Escher... 27541271
A2780 IC50 = 23.0 nM 7.64 Antiproliferative activity against human A2780 cells after 72 hrs by SRB method 25556090
Cytochrome P450 2C9 IC50 = 50.0 nM 7.3 Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as ... 27541271

Literature References

PubMed DOI Target Context # Activities
23859118 10.1021/jm4008664 Liver 2
23899614 10.1016/j.bmcl.2013.06.090 A2780 2
25556090 10.1016/j.bmcl.2014.12.026 A2780 2
25556090 10.1016/j.bmcl.2014.12.026 MDCK 2
27541271 10.1021/acs.jmedchem.6b00697 Nicotinamide phosphoribosyltransferase 2
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 3A4 2
23859118 10.1021/jm4008664 A2780 1
23859118 10.1021/jm4008664 Nicotinamide phosphoribosyltransferase 1
23899614 10.1016/j.bmcl.2013.06.090 No relevant target 1
23899614 10.1016/j.bmcl.2013.06.090 Nicotinamide phosphoribosyltransferase 1
25556090 10.1016/j.bmcl.2014.12.026 Nicotinamide phosphoribosyltransferase 1
25556090 10.1016/j.bmcl.2014.12.026 No relevant target 1
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine