Compound Detail
CHEMBL3127505
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O=C(Nc1ccc(S(=O)(=O)c2cnn(CC(F)(F)F)c2)cc1)[C@@H]1C[C@H]1c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL3127505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJDUGCAJMVTESF-ZWKOTPCHSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
3.42
ALogP
6
HBA
1
HBD
94.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 3.3 | nM | 8.48 | Antiproliferative activity against human A2780 cells after 72 hrs by sulforhodam... | 24405419 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 10.0 | nM | 8.0 | Inhibition of C-terminal His-tagged human full-length NAMPT expressed in Escheri... | 24405419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24405419 | 10.1021/jm4015108 | A2780 | 2 |
| 24405419 | 10.1021/jm4015108 | No relevant target | 1 |
| 24405419 | 10.1021/jm4015108 | Liver microsome | 1 |
| 24405419 | 10.1021/jm4015108 | Nicotinamide phosphoribosyltransferase | 1 |
Data from ChEMBL 36 via Core Engine