Compound Detail
CHEMBL3586400
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CC(C)(O)c1ccc(-c2cnc3c(n2)N([C@H]2CC[C@@H](O)CC2)C(=O)CN3)cn1
Basic Information
| ChEMBL ID | CHEMBL3586400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTLFTPMXQQIXMP-OKILXGFUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
1.83
ALogP
7
HBA
3
HBD
111.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.69 | 6.69 | 203.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 203.0 | nM | 6.69 | Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay | 26083478 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of PI3K-alpha (unknown origin) by mobility shift assay | 26083478 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Unchecked | 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