Compound Detail
CHEMBL2393168
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Basic Information
| ChEMBL ID | CHEMBL2393168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORDWPEHFKJXJKD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
2.32
ALogP
5
HBA
3
HBD
103.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 18.0 | 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 | = | 3.0 | nM | 8.52 | Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincuba... | 23668988 |
| A2780 | IC50 | = | 80.0 | nM | 7.1 | Antiproliferative activity against human A2780 cells after 72 hrs by sulforhodam... | 23668988 |
| Cytochrome P450 2C9 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of CYP2C9 in human liver microsomes after 30 mins | 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