Compound Detail
CHEMBL2420649
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Basic Information
| ChEMBL ID | CHEMBL2420649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLBUBPJKDMSFHM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
459.4
MW (Da)
4.34
ALogP
4
HBA
2
HBD
91.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Nicotinamide phosphoribosyltransferase CHEMBL1744525 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 60.0 | mL.min-1.kg-1 | Mus musculus |
| Fu | 0.006 | - | Homo sapiens |
| Fu | 0.007 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 3.0 | nM | 8.52 | Antiproliferative activity against human A2780 cells assessed as growth inhibiti... | 23859118 |
| Nicotinamide phosphoribosyltransferase | IC50 | = | 8.0 | nM | 8.1 | Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escheric... | 23859118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23859118 | 10.1021/jm4008664 | Plasma | 2 |
| 23859118 | 10.1021/jm4008664 | ADMET | 2 |
| 23859118 | 10.1021/jm4008664 | Liver | 2 |
| 23859118 | 10.1021/jm4008664 | MDCK | 1 |
| 23859118 | 10.1021/jm4008664 | A2780 | 1 |
| 23859118 | 10.1021/jm4008664 | Nicotinamide phosphoribosyltransferase | 1 |
Data from ChEMBL 36 via Core Engine