Compound Detail
CHEMBL1093449
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COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)c(C)n2CCCN1CCN(CCO)CC1
Basic Information
| ChEMBL ID | CHEMBL1093449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQCSBIVSTZKQFC-ONUIUJJFSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
2.99
ALogP
9
HBA
3
HBD
107.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.97 | 6.97 | 108.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 6.96 | 6.96 | 109.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.0 | 5.0 | 10000.0 | 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 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of PI3Kalpha | 20303263 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 108.0 | nM | 6.97 | Inhibition of mTOR | 20303263 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 109.0 | nM | 6.96 | Inhibition of PI3Kgamma | 20303263 |
| Caco-2 | IC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against human Caco-2 cells | 20303263 |
| LoVo | IC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against human LoVo cells | 20303263 |
| PC-3 | IC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against human PC3 cells | 20303263 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20303263 | 10.1016/j.bmcl.2010.02.082 | Unchecked | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine