Compound Detail
CHEMBL3586381
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 | CHEMBL3586381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVDSVTKKZYTBOB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
2.34
ALogP
7
HBA
2
HBD
100.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.99 | 6.99 | 103.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| mTORC1 CHEMBL4296661 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4372.28 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 23.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1500.0 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| Tmax | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 103.0 | nM | 6.99 | Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay | 26083478 |
| Unchecked | IC50 | = | 110.0 | nM | 6.96 | Inhibition of mTORC2 in human PC3 cells assessed as inhibition of Akt phosphoryl... | 26083478 |
| mTORC1 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphoryla... | 26083478 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26083478 | 10.1021/acs.jmedchem.5b00626 | PC-3 | 11 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Mus musculus | 8 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Rattus norvegicus | 5 |
| 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 | 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 |
Data from ChEMBL 36 via Core Engine