Compound Detail
CHEMBL3586405
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Basic Information
| ChEMBL ID | CHEMBL3586405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONDJQRZDLSDOJA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
2.23
ALogP
7
HBA
2
HBD
105.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.2 | 6.2 | 638.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.63 | 5.63 | 2360.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1840.56 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1800.0 | nM | Rattus norvegicus |
| F | 43.0 | % | Rattus norvegicus |
| Tmax | 0.5 | 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 | = | 64.0 | nM | 7.19 | Inhibition of recombinant mTOR (unknown origin) using GST-p70S6 as substrate aft... | 26083478 |
| Unchecked | IC50 | = | 638.0 | nM | 6.2 | Inhibition of mTORC2 in human PC3 cells assessed as inhibition of AKT phosphoryl... | 26083478 |
| PC-3 | IC50 | = | 2360.0 | nM | 5.63 | Cytotoxicity against human PC3 cells assessed as inhibition of cell proliferatio... | 26083478 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Rattus norvegicus | 5 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | ADMET | 1 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | PC-3 | 1 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Unchecked | 1 |
| 26083478 | 10.1021/acs.jmedchem.5b00626 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine