Compound Detail
CHEMBL3586387
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3586387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLSSMLSPCKXABU-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
2.21
ALogP
8
HBA
2
HBD
121.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| mTORC1 CHEMBL4296661 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.85 | 7.85 | 14.0 | 2 |
| PC-3 CHEMBL390 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 618.11 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 37.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 590.0 | nM | Rattus norvegicus |
| F | 28.0 | % | Rattus norvegicus |
| MRT | 0.69 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6.0 | nM | 8.22 | Inhibition of mTORC2 in human PC3 cells assessed as inhibition of AKT phosphoryl... | 26102506 |
| mTORC1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phospho... | 26102506 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 14.0 | nM | 7.85 | Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay | 26102506 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 14.0 | nM | 7.85 | Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay | 26083478 |
| PC-3 | IC50 | = | 34.0 | nM | 7.47 | Cytotoxicity against human PC3 cells assessed as inhibition of cell proliferatio... | 26102506 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 510.0 | nM | 6.29 | Inhibition of PI3K-alpha (unknown origin) by mobility shift assay | 26083478 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26102506 | 10.1021/acs.jmedchem.5b00627 | Rattus norvegicus | 6 |
| 26102506 | 10.1021/acs.jmedchem.5b00627 | PC-3 | 3 |
| 26102506 | 10.1021/acs.jmedchem.5b00627 | Caco-2 | 3 |
| 26102506 | 10.1021/acs.jmedchem.5b00627 | Unchecked | 1 |
| 26102506 | 10.1021/acs.jmedchem.5b00627 | Serine/threonine-protein kinase mTOR | 1 |
| 26102506 | 10.1021/acs.jmedchem.5b00627 | mTORC1 | 1 |
| 26102506 | 10.1021/acs.jmedchem.5b00627 | ADMET | 1 |
| 26102506 | 10.1021/acs.jmedchem.5b00627 | Liver | 1 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Unchecked | 1 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Serine/threonine-protein kinase mTOR | 1 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine