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Compound Detail

CHEMBL3949594

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Cc1nn(C)c(C)c1C(=O)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3949594
Phase Preclinical
Structure Type MOL
InChI Key VMAOFORAZIKCQG-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.40
ALogP
5
HBA
1
HBD
83.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N6O2
MW 422.53
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

IC50 8 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 8.47 7.92 3.4 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 3.4 nM 8.47 Biochemical Inhibition Assay: NAMPT Protein Purification. Recombinant His-tagged... -
Nicotinamide phosphoribosyltransferase IC50 = 3.4 nM 8.47 Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in ... -
Nicotinamide phosphoribosyltransferase IC50 = 6.2 nM 8.21 Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability ... 27541271
Nicotinamide phosphoribosyltransferase IC50 = 8.6 nM 8.07 Inhibition of human full length C-terminal His6-tagged NAMPT expressed in Escher... 27541271
Nicotinamide phosphoribosyltransferase IC50 = 9.93 nM 8.0 Biochemical Inhibition Assay: NAMPT Protein Purification. Recombinant His-tagged... -
Nicotinamide phosphoribosyltransferase IC50 = 9.93 nM 8.0 Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in ... -
Nicotinamide phosphoribosyltransferase IC50 = 84.5 nM 7.07 Biochemical Inhibition Assay: NAMPT Protein Purification. Recombinant His-tagged... -
Nicotinamide phosphoribosyltransferase IC50 = 84.5 nM 7.07 Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in ... -

Literature References

PubMed DOI Target Context # Activities
27541271 10.1021/acs.jmedchem.6b00697 Nicotinamide phosphoribosyltransferase 2
27541271 10.1021/acs.jmedchem.6b00697 NON-PROTEIN TARGET 2
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine