Compound Detail
CHEMBL5078347
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NC(=O)[C@@H]1CCCN1C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4C[C@@H]5OCCO[C@H]5C4)n3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5078347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQFTVSCKLJYHMJ-GSDHBNRESA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
643.7
MW (Da)
1.71
ALogP
11
HBA
3
HBD
177.4
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| HeLa CHEMBL399 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| CNE-2 CHEMBL4296409 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 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 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 5.7 | nM | 8.24 | Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate ... | 34971874 |
| HeLa | IC50 | = | 560.0 | nM | 6.25 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 34971874 |
| MDA-MB-231 | IC50 | = | 620.0 | nM | 6.21 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 34971874 |
| HCT-116 | IC50 | = | 780.0 | nM | 6.11 | Antiproliferative activity against human HCT-116 cells assessed as reduction in ... | 34971874 |
| CNE-2 | IC50 | = | 950.0 | nM | 6.02 | Antiproliferative activity against human CNE-2 cells assessed as reduction in ce... | 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 |
Data from ChEMBL 36 via Core Engine