Compound Detail
CHEMBL2057734
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Basic Information
| ChEMBL ID | CHEMBL2057734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJIOLSCEXVZLDD-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
311.4
MW (Da)
0.80
ALogP
7
HBA
2
HBD
105.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.97
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 7.97 | 7.97 | 10.6 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL2499 | Ki | 7.9 | 7.9 | 12.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.3 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.4625 | nM | Rattus norvegicus |
| F | 52.0 | % | Rattus norvegicus |
| T1/2 | 0.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7.01 | nM | 8.15 | Inhibition of Akt phosphorylation at Ser437 in human BT20 cells | 22749419 |
| Serine/threonine-protein kinase mTOR | Ki | = | 10.6 | nM | 7.97 | Inhibition of human mTOR | 22749419 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Ki | = | 12.5 | nM | 7.9 | Inhibition of mouse PI3Kalpha | 22749419 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22749419 | 10.1016/j.bmcl.2012.05.100 | Liver microsomes | 5 |
| 22749419 | 10.1016/j.bmcl.2012.05.100 | Rattus norvegicus | 5 |
| 22749419 | 10.1016/j.bmcl.2012.05.100 | No relevant target | 1 |
| 22749419 | 10.1016/j.bmcl.2012.05.100 | Unchecked | 1 |
| 22749419 | 10.1016/j.bmcl.2012.05.100 | Serine/threonine-protein kinase mTOR | 1 |
| 22749419 | 10.1016/j.bmcl.2012.05.100 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine