Compound Detail
CHEMBL3586570
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Basic Information
| ChEMBL ID | CHEMBL3586570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBQBMEVXMVNFHK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
366.4
MW (Da)
1.04
ALogP
8
HBA
2
HBD
121.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| mTORC1 CHEMBL4296661 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.44 | 6.44 | 363.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6928.43 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 16.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2430.0 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| MRT | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| mTORC1 | IC50 | = | 66.0 | nM | 7.18 | Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phospho... | 26102506 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 68.0 | nM | 7.17 | Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay | 26102506 |
| Unchecked | IC50 | = | 230.0 | nM | 6.64 | Inhibition of mTORC2 in human PC3 cells assessed as inhibition of AKT phosphoryl... | 26102506 |
| PC-3 | IC50 | = | 363.0 | nM | 6.44 | Cytotoxicity against human PC3 cells assessed as inhibition of cell proliferatio... | 26102506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26102506 | 10.1021/acs.jmedchem.5b00627 | Rattus norvegicus | 5 |
| 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 |
Data from ChEMBL 36 via Core Engine