Compound Detail
CHEMBL4060799
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CN1CCN(C(C)(C)C(=O)N2CCC(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL4060799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUUKPJCDDFQGKN-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.7
MW (Da)
3.97
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.64
Ki 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| PC-3 CHEMBL390 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1466.67 | mL.min-1.kg-1 | Mus musculus |
| CL | 733.33 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase | Ki | = | 1.5 | nM | 8.82 | Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoin... | 28610984 |
| PC-3 | IC50 | = | 2.3 | nM | 8.64 | Antiproliferative activity against human PC3 cells assessed as reduction in cell... | 28610984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28610984 | 10.1016/j.bmcl.2017.06.018 | Liver | 2 |
| 28610984 | 10.1016/j.bmcl.2017.06.018 | Nicotinamide phosphoribosyltransferase | 1 |
| 28610984 | 10.1016/j.bmcl.2017.06.018 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine