Compound Detail
CHEMBL1097899
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CN1CCC(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6ccccc6)CC5)c4n3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL1097899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAHPRKDUIDQODH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
609.8
MW (Da)
4.38
ALogP
9
HBA
2
HBD
103.7
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.15 | 6.15 | 708.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 125.0 | nM | 6.9 | Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells | 19894727 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 708.0 | nM | 6.15 | Inhibition of PI3Kalpha by DELFIA assay | 19894727 |
| LNCaP | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against human LNCAP cells after 3 days by MTS assay | 19894727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19894727 | 10.1021/jm9013828 | Unchecked | 1 |
| 19894727 | 10.1021/jm9013828 | Serine/threonine-protein kinase mTOR | 1 |
| 19894727 | 10.1021/jm9013828 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 19894727 | 10.1021/jm9013828 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine