Compound Detail
CHEMBL2331657
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COc1ccc(-c2ccc3ncc4c(c3n2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1
Basic Information
| ChEMBL ID | CHEMBL2331657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDUSSKFSDZVGIJ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
4.14
ALogP
8
HBA
0
HBD
98.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.85
IC50 1 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.84 | 6.84 | 144.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 31.8 | mL.min-1.kg-1 | Homo sapiens |
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 | = | 1.41 | nM | 8.85 | Inhibition of mouse PI3Kalpha | 24900568 |
| Serine/threonine-protein kinase mTOR | Ki | = | 4.51 | nM | 8.35 | Inhibition of mTOR (unknown origin) | 24900568 |
| Unchecked | IC50 | = | 144.0 | nM | 6.84 | 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 | Liver microsomes | 3 |
| 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