Compound Detail
CHEMBL5573982
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CN1Cc2cc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)ccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL5573982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQYZOBBQAYXBJR-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
2.44
ALogP
9
HBA
2
HBD
125.0
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.95 | 7.95 | 11.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.66 | 7.66 | 21.8 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.74 | 5.74 | 1830.0 | 1 |
| CNE-2 CHEMBL4296409 | IC50 | 5.68 | 5.68 | 2090.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.55 | 5.55 | 2820.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.39 | 5.39 | 4040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 11.2 | nM | 7.95 | Inhibition of mTOR (unknown origin) by Lance ultra assay | 38661655 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 21.8 | nM | 7.66 | Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay | 38661655 |
| HCT-116 | IC50 | = | 1830.0 | nM | 5.74 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 38661655 |
| CNE-2 | IC50 | = | 2090.0 | nM | 5.68 | Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... | 38661655 |
| MDA-MB-231 | IC50 | = | 2820.0 | nM | 5.55 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 38661655 |
| MCF7 | IC50 | = | 4040.0 | nM | 5.39 | 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