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Compound Detail

CHEMBL3916438

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CC1(OC(=O)N2CCC3(CC2)C[C@@H]3CNC(=O)N2Cc3ccncc3C2)COC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3916438
Phase Preclinical
Structure Type MOL
InChI Key QFORHKAMQGBXQZ-QGZVFWFLSA-N
1
Targets
6
Activities
1
Assay Types
10
PK Parameters
11
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
2.13
ALogP
5
HBA
1
HBD
84.0
PSA (Ų)
0.84
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 C21H28N4O4
MW 400.48
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.24

Activity Summary

IC50 6 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 9.22 8.7417 0.6 6

Pharmacokinetic Data

Parameter Value Units Species
AUC 220.26 ng.hr.mL-1 Rattus norvegicus
AUC 4205.04 ng.hr.mL-1 Canis lupus familiaris
CL 110.0 mL.min-1.kg-1 Rattus norvegicus
CL 10.8 mL.min-1.kg-1 Canis lupus familiaris
Cmax 640.0 nM Rattus norvegicus
Cmax 4800.0 nM Canis lupus familiaris
F 29.0 % Rattus norvegicus
F 86.0 % Canis lupus familiaris
T1/2 1.4 hr Rattus norvegicus
T1/2 1.2 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinamide phosphoribosyltransferase IC50 = 0.6 nM 9.22 Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability ... 27541271
Nicotinamide phosphoribosyltransferase IC50 = 1.49 nM 8.83 Biochemical Inhibition Assay: NAMPT Protein Purification. Recombinant His-tagged... -
Nicotinamide phosphoribosyltransferase IC50 = 1.49 nM 8.83 Biochemical Inhibition Assay: The NAMPT enzymatic reactions were carried out in ... -
Nicotinamide phosphoribosyltransferase IC50 = 1.5 nM 8.82 Inhibition of NAMPT in human HT1080 cells assessed as decrease in cell viability... 27541271
Nicotinamide phosphoribosyltransferase IC50 = 3.2 nM 8.49 Inhibition of NAMPT in human HT1080 cells assessed as decrease in cell viability... 27541271
Nicotinamide phosphoribosyltransferase IC50 = 5.5 nM 8.26 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 ADMET 13
27541271 10.1021/acs.jmedchem.6b00697 Molecular identity unknown 5
27541271 10.1021/acs.jmedchem.6b00697 Nicotinamide phosphoribosyltransferase 4
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 3A4 4
27541271 10.1021/acs.jmedchem.6b00697 No relevant target 3
27541271 10.1021/acs.jmedchem.6b00697 NON-PROTEIN TARGET 3
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 2C9 2
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 2D6 2
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 1A2 2
27541271 10.1021/acs.jmedchem.6b00697 Cytochrome P450 2C19 2
27541271 10.1021/acs.jmedchem.6b00697 Mus musculus 2

Data from ChEMBL 36 via Core Engine