Compound Detail
CHEMBL4082366
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Basic Information
| ChEMBL ID | CHEMBL4082366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBPFJQPCQMDAAN-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
10
PK Parameters
12
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
4.10
ALogP
3
HBA
2
HBD
72.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.62
Ki 1 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 300.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 58.33 | mL.min-1.kg-1 | Homo sapiens |
| CL | 56.67 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.833 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 28.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.833 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 4.8 | hr | Rattus norvegicus |
| T1/2 | 4.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase | Ki | = | 5.6 | nM | 8.25 | Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoin... | 28610984 |
| PC-3 | IC50 | = | 24.0 | nM | 7.62 | Antiproliferative activity against human PC3 cells assessed as reduction in cell... | 28610984 |
| Cytochrome P450 2C9 | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of CYP2C9 (unknown origin) | 28610984 |
| Cytochrome P450 3A4 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of CYP3A4 (unknown origin) | 28610984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28610984 | 10.1016/j.bmcl.2017.06.018 | Rattus norvegicus | 4 |
| 28610984 | 10.1016/j.bmcl.2017.06.018 | Liver | 3 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | ADMET | 3 |
| 28610984 | 10.1016/j.bmcl.2017.06.018 | Nicotinamide phosphoribosyltransferase | 1 |
| 28610984 | 10.1016/j.bmcl.2017.06.018 | PC-3 | 1 |
| 28610984 | 10.1016/j.bmcl.2017.06.018 | Cytochrome P450 3A4 | 1 |
| 28610984 | 10.1016/j.bmcl.2017.06.018 | Cytochrome P450 2C9 | 1 |
| 28610984 | 10.1016/j.bmcl.2017.06.018 | HCT-116 | 1 |
| 28610984 | 10.1016/j.bmcl.2017.06.018 | No relevant target | 1 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | Cytochrome P450 3A4 | 1 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | Cytochrome P450 2C9 | 1 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine