Compound Detail
CHEMBL4544378
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CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(NCCCCCNC(=O)/C=C/c2cccnc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4544378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGNQLDGHZXOOSQ-SAPNQHFASA-N |
1
Targets
2
Activities
1
Assay Types
11
PK Parameters
8
Publications
0
Known Names
Molecular Properties
523.7
MW (Da)
6.43
ALogP
4
HBA
3
HBD
73.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 9.81 | 8.705 | 0.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1709.4 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 373.9 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 49.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1135.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 7238.46 | nM | Rattus norvegicus |
| Cmax | 205.45 | nM | Rattus norvegicus |
| F | 4.4 | % | Rattus norvegicus |
| T1/2 | 1.55 | hr | Rattus norvegicus |
| T1/2 | 2.37 | hr | Rattus norvegicus |
| Tmax | 0.033 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase | IC50 | = | 0.155 | nM | 9.81 | Inhibition of NAMPT in human MCF7 cells assessed as decrease in NAD production a... | 27224875 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 25.3 | nM | 7.6 | Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate... | 27224875 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27224875 | 10.1021/acs.jmedchem.6b00324 | ADMET | 13 |
| 27224875 | 10.1021/acs.jmedchem.6b00324 | Nicotinamide phosphoribosyltransferase | 2 |
| 27224875 | 10.1021/acs.jmedchem.6b00324 | MDA-MB-231 | 2 |
| 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine