Compound Detail
CHEMBL5590918
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O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3CNC4)n2)cc1)Nc1ccc2c(c1)COC2=O
Basic Information
| ChEMBL ID | CHEMBL5590918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOVIHDAPWBQLNF-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
2.63
ALogP
10
HBA
3
HBD
133.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
| CNE-2 CHEMBL4296409 | IC50 | 5.64 | 5.64 | 2270.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.92 | 4.92 | 11930.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.9 | 4.9 | 12590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 20.0 | nM | 7.7 | Inhibition of mTOR (unknown origin) by Lance ultra assay | 38661655 |
| HCT-116 | IC50 | = | 770.0 | nM | 6.11 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 38661655 |
| MCF7 | IC50 | = | 1130.0 | nM | 5.95 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 38661655 |
| CNE-2 | IC50 | = | 2270.0 | nM | 5.64 | Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... | 38661655 |
| MDA-MB-231 | IC50 | = | 11930.0 | nM | 4.92 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 38661655 |
| HeLa | IC50 | = | 12590.0 | nM | 4.9 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 38661655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38661655 | 10.1021/acs.jmedchem.4c00173 | Serine/threonine-protein kinase mTOR | 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