Compound Detail
CHEMBL3586396
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CO[C@H]1CC[C@@H](CN2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
Basic Information
| ChEMBL ID | CHEMBL3586396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPBANVRWVVVQJV-FZNQNYSPSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
2.73
ALogP
7
HBA
2
HBD
100.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.83 | 6.83 | 149.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Rattus norvegicus |
| CL | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 149.0 | nM | 6.83 | Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay | 26083478 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of PI3K-alpha (unknown origin) by mobility shift assay | 26083478 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Rattus norvegicus | 2 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Unchecked | 1 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | ADMET | 1 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine