Compound Detail
CHEMBL3814414
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Basic Information
| ChEMBL ID | CHEMBL3814414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOVRFNAULGLSIP-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
1.28
ALogP
10
HBA
1
HBD
117.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.7
EC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Ki | = | 2.0 | nM | 8.7 | Inhibition of recombinant PI3Kalpha (unknown origin) using dioctanoylglycerol-PI... | 27096040 |
| Serine/threonine-protein kinase mTOR | Ki | = | 1200.0 | nM | 5.92 | Inhibition of human recombinant mTOR (1360 to 2549 residues) expressed in insect... | 27096040 |
| NON-PROTEIN TARGET | EC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human PC3 cells after 3 days by CellTitre-Glo... | 27096040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27096040 | 10.1021/acsmedchemlett.6b00005 | ADMET | 2 |
| 27096040 | 10.1021/acsmedchemlett.6b00005 | NON-PROTEIN TARGET | 1 |
| 27096040 | 10.1021/acsmedchemlett.6b00005 | Serine/threonine-protein kinase mTOR | 1 |
| 27096040 | 10.1021/acsmedchemlett.6b00005 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
Data from ChEMBL 36 via Core Engine