Compound Detail
CHEMBL1093445
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Basic Information
| ChEMBL ID | CHEMBL1093445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXXQJPCZRLPSPS-JMIUGGIZSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
4.27
ALogP
6
HBA
3
HBD
104.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 1.0 | nM | 9.0 | Inhibition of mTOR | 20303263 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 1.0 | nM | 9.0 | Inhibition of PI3Kalpha | 20303263 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 10.0 | nM | 8.0 | Inhibition of PI3Kgamma | 20303263 |
| PC-3 | IC50 | = | 1900.0 | nM | 5.72 | Antiproliferative activity against human PC3 cells | 20303263 |
| LoVo | IC50 | = | 4700.0 | nM | 5.33 | Antiproliferative activity against human LoVo cells | 20303263 |
| Caco-2 | IC50 | = | 7500.0 | nM | 5.12 | Antiproliferative activity against human Caco-2 cells | 20303263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20303263 | 10.1016/j.bmcl.2010.02.082 | Serine/threonine-protein kinase mTOR | 1 |
| 20303263 | 10.1016/j.bmcl.2010.02.082 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 20303263 | 10.1016/j.bmcl.2010.02.082 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 20303263 | 10.1016/j.bmcl.2010.02.082 | No relevant target | 1 |
| 20303263 | 10.1016/j.bmcl.2010.02.082 | Caco-2 | 1 |
| 20303263 | 10.1016/j.bmcl.2010.02.082 | LoVo | 1 |
| 20303263 | 10.1016/j.bmcl.2010.02.082 | PC-3 | 1 |
| 20303263 | 10.1016/j.bmcl.2010.02.082 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine