Compound Detail
CHEMBL1092485
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CN1CCN(C(=O)c2ccc(-c3ccnc4c3c(/C=C3\Oc5cccc(O)c5C3=O)cn4C)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1092485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXANWSROTQADER-JLPGSUDCSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
3.95
ALogP
7
HBA
1
HBD
87.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 |
| LNCaP CHEMBL612518 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4667 | hr | Mus musculus |
| T1/2 | 0.4 | 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 | = | 1.0 | nM | 9.0 | Inhibition of mTOR | 20188552 |
| LNCaP | IC50 | = | 9.0 | nM | 8.05 | Cytotoxicity against human LNCAP cells | 20188552 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 70.0 | nM | 7.16 | 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