Compound Detail
CHEMBL3586394
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Basic Information
| ChEMBL ID | CHEMBL3586394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDJQPSZZAWLLJX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
1.95
ALogP
7
HBA
2
HBD
100.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| mTORC1 CHEMBL4296661 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3796.16 | ng.hr.mL-1 | Rattus norvegicus |
| CL | - | - | Rattus norvegicus |
| Cmax | 1600.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 46.0 | nM | 7.34 | Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay | 26083478 |
| Unchecked | IC50 | = | 130.0 | nM | 6.89 | Inhibition of mTORC2 in human PC3 cells assessed as inhibition of Akt phosphoryl... | 26083478 |
| mTORC1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphoryla... | 26083478 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of PI3K-alpha (unknown origin) by mobility shift assay | 26083478 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26083478 | 10.1021/acs.jmedchem.5b00626 | PC-3 | 8 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Mus musculus | 8 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Rattus norvegicus | 3 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Unchecked | 2 |
| 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 | mTORC1 | 1 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine