Compound Detail
CHEMBL2331660
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Basic Information
| ChEMBL ID | CHEMBL2331660 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEYFVTPEIYKAEC-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
2.62
ALogP
8
HBA
0
HBD
78.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.24
IC50 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499 | Ki | 8.24 | 8.24 | 5.7 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 7.32 | 7.32 | 47.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.24 | 7.24 | 57.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 24.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 19.9 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 22.5 | mL.min-1.kg-1 | Homo sapiens |
| F | 76.0 | % | Rattus norvegicus |
| T1/2 | 0.1083 | hr | Homo sapiens |
| T1/2 | 2.43 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Ki | = | 5.69 | nM | 8.24 | Inhibition of mouse PI3Kalpha | 24900568 |
| Serine/threonine-protein kinase mTOR | Ki | = | 47.4 | nM | 7.32 | Inhibition of mTOR (unknown origin) | 24900568 |
| Unchecked | IC50 | = | 57.9 | nM | 7.24 | Inhibition of PI3K in human BT20 cells assessed as inhibition of AKT Ser473 phos... | 24900568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900568 | 10.1021/ml300309h | Rattus norvegicus | 4 |
| 24900568 | 10.1021/ml300309h | Liver microsomes | 2 |
| 24900568 | 10.1021/ml300309h | Liver | 1 |
| 24900568 | 10.1021/ml300309h | Aldehyde oxidase | 1 |
| 24900568 | 10.1021/ml300309h | ADMET | 1 |
| 24900568 | 10.1021/ml300309h | No relevant target | 1 |
| 24900568 | 10.1021/ml300309h | Unchecked | 1 |
| 24900568 | 10.1021/ml300309h | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 24900568 | 10.1021/ml300309h | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine