Compound Detail
CHEMBL1088745
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CCn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CCN(CCO)CC4)cc3)ccnc21
Basic Information
| ChEMBL ID | CHEMBL1088745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQEBVUFYALHXCW-ITYLOYPMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
3.80
ALogP
8
HBA
2
HBD
108.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 8.34 | 8.34 | 4.5 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.34 | 6.34 | 455.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 4.0 | nM | 8.4 | Cytotoxicity against human LNCAP cells | 20188552 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 4.55 | nM | 8.34 | Inhibition of mTOR | 20188552 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 455.0 | nM | 6.34 | 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