Compound Detail
CHEMBL5085872
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C[C@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N4CCC(C(N)=O)CC4)cc3)cc2)nc(N2CCOCC2)n1
Basic Information
| ChEMBL ID | CHEMBL5085872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDNHZNUDWLUQQC-NRFANRHFSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
629.7
MW (Da)
2.58
ALogP
10
HBA
3
HBD
168.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| HeLa CHEMBL399 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| CNE-2 CHEMBL4296409 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.76 | 5.76 | 1740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 1.2 | nM | 8.92 | Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate ... | 34971874 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 4.3 | nM | 8.37 | Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate in presence of ... | 34971874 |
| HeLa | IC50 | = | 210.0 | nM | 6.68 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 34971874 |
| HCT-116 | IC50 | = | 380.0 | nM | 6.42 | Antiproliferative activity against human HCT-116 cells assessed as reduction in ... | 34971874 |
| HepG2 | IC50 | = | 540.0 | nM | 6.27 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 34971874 |
| CNE-2 | IC50 | = | 670.0 | nM | 6.17 | Antiproliferative activity against human CNE-2 cells assessed as reduction in ce... | 34971874 |
| MDA-MB-231 | IC50 | = | 1740.0 | nM | 5.76 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 34971874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34971874 | 10.1016/j.ejmech.2021.114055 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 34971874 | 10.1016/j.ejmech.2021.114055 | Serine/threonine-protein kinase mTOR | 1 |
| 34971874 | 10.1016/j.ejmech.2021.114055 | MDA-MB-231 | 1 |
| 34971874 | 10.1016/j.ejmech.2021.114055 | HeLa | 1 |
| 34971874 | 10.1016/j.ejmech.2021.114055 | CNE-2 | 1 |
| 34971874 | 10.1016/j.ejmech.2021.114055 | HCT-116 | 1 |
| 34971874 | 10.1016/j.ejmech.2021.114055 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine