Compound Detail
CHEMBL2393170
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CCN1CC[C@@H](NS(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)[C@@H](F)C1
Basic Information
| ChEMBL ID | CHEMBL2393170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYAJOSMOXQDDIS-RBUKOAKNSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
2.11
ALogP
5
HBA
3
HBD
103.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.46 | 6.46 | 351.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.0 | 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 | IC50 | = | 142.0 | nM | 6.85 | Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincuba... | 23668988 |
| A2780 | IC50 | = | 351.0 | nM | 6.46 | Antiproliferative activity against human A2780 cells after 72 hrs by sulforhodam... | 23668988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23668988 | 10.1016/j.bmcl.2013.04.040 | A2780 | 2 |
| 23668988 | 10.1016/j.bmcl.2013.04.040 | Liver microsomes | 1 |
| 23668988 | 10.1016/j.bmcl.2013.04.040 | Cytochrome P450 2C9 | 1 |
| 23668988 | 10.1016/j.bmcl.2013.04.040 | Nicotinamide phosphoribosyltransferase | 1 |
Data from ChEMBL 36 via Core Engine