Compound Detail
CHEMBL1094016
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Basic Information
| ChEMBL ID | CHEMBL1094016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEZVMOWHMQDUQX-ODLFYWEKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
3.07
ALogP
7
HBA
2
HBD
93.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.81 | 6.81 | 155.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 17.0 | nM | 7.77 | Inhibition of mTOR | 20188552 |
| LNCaP | IC50 | = | 75.0 | nM | 7.12 | Cytotoxicity against human LNCAP cells | 20188552 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 155.0 | nM | 6.81 | Inhibition of PI3Kalpha | 20188552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20188552 | 10.1016/j.bmcl.2010.01.135 | Serine/threonine-protein kinase mTOR | 1 |
| 20188552 | 10.1016/j.bmcl.2010.01.135 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 20188552 | 10.1016/j.bmcl.2010.01.135 | Unchecked | 1 |
| 20188552 | 10.1016/j.bmcl.2010.01.135 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine