Compound Detail
CHEMBL1097896
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O=C(NCCO)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL1097896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZCOJCXQAHQFAH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
556.7
MW (Da)
3.28
ALogP
9
HBA
3
HBD
120.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human mTOR (1360-2549 amino acids) expressed in HEK293 cells | 19894727 |
| LNCaP | IC50 | = | 26.0 | nM | 7.58 | Antiproliferative activity against human LNCAP cells after 3 days by MTS assay | 19894727 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 86.0 | nM | 7.07 | Inhibition of PI3Kalpha by DELFIA assay | 19894727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19894727 | 10.1021/jm9013828 | Serine/threonine-protein kinase mTOR | 1 |
| 19894727 | 10.1021/jm9013828 | LNCaP | 1 |
| 19894727 | 10.1021/jm9013828 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 19894727 | 10.1021/jm9013828 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine