Compound Detail
CHEMBL2331669
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C[C@H](O)C(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cccc6[nH]ncc56)nc4c32)CC1
Basic Information
| ChEMBL ID | CHEMBL2331669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVXILUOSLZRLOG-AWEZNQCLSA-N |
4
Targets
5
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
2.37
ALogP
8
HBA
2
HBD
121.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.4
IC50 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | Ki | 9.14 | 9.14 | 0.7 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 8.58 | 8.58 | 2.6 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.55 | 7.55 | 28.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.73 | mL.min-1.kg-1 | Homo sapiens |
| Fu | 0.101 | - | Homo sapiens |
| T1/2 | 2.6 | hr | Homo sapiens |
| T1/2 | 2.6 | hr | 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 | = | 0.395 | nM | 9.4 | Inhibition of mouse PI3Kalpha | 24900568 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Ki | = | 0.721 | nM | 9.14 | Biochemical Assay: Compounds of the present invention were evaluated for potency... | - |
| Serine/threonine-protein kinase mTOR | Ki | = | 2.64 | nM | 8.58 | Inhibition of mTOR (unknown origin) | 24900568 |
| Serine/threonine-protein kinase mTOR | Ki | = | 2.63 | nM | 8.58 | Biochemical Assay: Compounds of the present invention were evaluated for potency... | - |
| Unchecked | IC50 | = | 28.3 | nM | 7.55 | 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 | ADMET | 3 |
| 24900568 | 10.1021/ml300309h | Plasma | 1 |
| 24900568 | 10.1021/ml300309h | Liver | 1 |
| 24900568 | 10.1021/ml300309h | Liver microsomes | 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