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Compound Detail

CHEMBL3920776

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CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H]2CNC(=O)N1Cc2ccncc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3920776
Phase Preclinical
Structure Type MOL
InChI Key DLHHFYXNVIMXSY-KRWDZBQOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
3.14
ALogP
4
HBA
1
HBD
74.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N4O3
MW 386.50
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

IC50 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.47 7.465 34.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 34.0 nM 7.47 Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability ... 27541271
Nicotinamide phosphoribosyltransferase IC50 = 35.0 nM 7.46 Inhibition of human full length C-terminal His6-tagged NAMPT expressed in Escher... 27541271

Literature References

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

Data from ChEMBL 36 via Core Engine