Compound Detail
CHEMBL2331658
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COc1ccc(-c2ccc3ncc4c(c3n2)n([C@H]2CC[C@H](OCCO)CC2)c(=O)n4C)cn1
Basic Information
| ChEMBL ID | CHEMBL2331658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSVNGKNQJXMWJY-QAQDUYKDSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
2.85
ALogP
9
HBA
1
HBD
104.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.3
IC50 1 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 8.33 | 8.33 | 4.7 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.81 | 7.81 | 15.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 27.6 | 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 | = | 0.5 | nM | 9.3 | Biochemical Assay: Compounds of the present invention were evaluated for potency... | - |
| Serine/threonine-protein kinase mTOR | Ki | = | 4.71 | nM | 8.33 | Inhibition of mTOR (unknown origin) | 24900568 |
| Serine/threonine-protein kinase mTOR | Ki | = | 4.71 | nM | 8.33 | Biochemical Assay: Compounds of the present invention were evaluated for potency... | - |
| Unchecked | IC50 | = | 15.4 | nM | 7.81 | 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 | 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