Compound Detail
CHEMBL2172476
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Basic Information
| ChEMBL ID | CHEMBL2172476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVYODFKMMWFOEC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
362.4
MW (Da)
2.54
ALogP
8
HBA
2
HBD
102.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 5.34 | 5.34 | 4580.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 833.52 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 4.0 | % | Rattus norvegicus |
| T1/2 | 0.66 | 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 | = | 67.0 | nM | 7.17 | Inhibition of mTOR by LanthaScreen assay | 22765895 |
| Unchecked | IC50 | = | 940.0 | nM | 6.03 | Inhibition of mTORC1-mediated 4EBP1-phosphorylation in human U87 cells | 22765895 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 4580.0 | nM | 5.34 | Inhibition of PI3Kalpha by AlphaScreen assay | 22765895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22765895 | 10.1016/j.bmcl.2012.06.033 | Rattus norvegicus | 6 |
| 22765895 | 10.1016/j.bmcl.2012.06.033 | Unchecked | 2 |
| 22765895 | 10.1016/j.bmcl.2012.06.033 | Plasma | 1 |
| 22765895 | 10.1016/j.bmcl.2012.06.033 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 22765895 | 10.1016/j.bmcl.2012.06.033 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine