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Compound Detail

CHEMBL4544855

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CC(C)N(CCc1ccsc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4544855
Phase Preclinical
Structure Type MOL
InChI Key UBDYSFPRUABFHF-BUHFOSPRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

475.7
MW (Da)
6.14
ALogP
4
HBA
1
HBD
45.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37N3OS
MW 475.70
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.31

Activity Summary

IC50 1 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 6.71 6.71 195.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 195.0 nM 6.71 Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate... 27224875

Literature References

PubMed DOI Target Context # Activities
27224875 10.1021/acs.jmedchem.6b00324 Nicotinamide phosphoribosyltransferase 1
27224875 10.1021/acs.jmedchem.6b00324 HeLa 1
27224875 10.1021/acs.jmedchem.6b00324 MCF7 1
27224875 10.1021/acs.jmedchem.6b00324 NCI-H1975 1
27224875 10.1021/acs.jmedchem.6b00324 U-937 1
27224875 10.1021/acs.jmedchem.6b00324 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine