Compound Detail
CHEMBL5572519
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O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)C(=O)NC2
Basic Information
| ChEMBL ID | CHEMBL5572519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPSLESQSXVIEDT-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
2.10
ALogP
9
HBA
3
HBD
133.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.92 | 7.92 | 12.1 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.63 | 4.63 | 23360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 6.2 | nM | 8.21 | Inhibition of mTOR (unknown origin) by Lance ultra assay | 38661655 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 12.1 | nM | 7.92 | Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay | 38661655 |
| HCT-116 | IC50 | = | 1130.0 | nM | 5.95 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 38661655 |
| MCF7 | IC50 | = | 23360.0 | nM | 4.63 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 38661655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38661655 | 10.1021/acs.jmedchem.4c00173 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | Serine/threonine-protein kinase mTOR | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | Unchecked | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | MCF7 | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | MDA-MB-231 | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | HepG2 | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | HeLa | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | HCT-116 | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | CNE-2 | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | L02 | 1 |
Data from ChEMBL 36 via Core Engine