Compound Detail
CHEMBL1092120
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Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(-c3ccc(C(=O)N4CC5CCC(C4)O5)cc3)ccnc21
Basic Information
| ChEMBL ID | CHEMBL1092120 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPNCPKGXCPBKKQ-MXAYSNPKSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
4.57
ALogP
7
HBA
1
HBD
93.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 9.25 | 9.25 | 0.6 | 1 |
| LNCaP CHEMBL612518 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1 | hr | Mus musculus |
| T1/2 | 0.03333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.56 | nM | 9.25 | Inhibition of mTOR | 20188552 |
| LNCaP | IC50 | = | 8.0 | nM | 8.1 | Cytotoxicity against human LNCAP cells | 20188552 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 57.0 | nM | 7.24 | Inhibition of PI3Kalpha | 20188552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20188552 | 10.1016/j.bmcl.2010.01.135 | ADMET | 2 |
| 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