Compound Detail
CHEMBL4762581
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CCOC(=O)c1c(-c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)nn(-c2ccc(Cl)cc2)c1C(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL4762581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXJLBOZHAWEIFZ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
561.0
MW (Da)
4.73
ALogP
10
HBA
2
HBD
145.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 5.96 | 5.96 | 1090.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.67 | 5.67 | 2160.0 | 1 |
| B16-F10 CHEMBL612656 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.4 | 5.4 | 3960.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 1090.0 | nM | 5.96 | Cytotoxicity against human HEK293 cells assessed as cell growth inhibition measu... | 34124677 |
| HepG2 | IC50 | = | 2160.0 | nM | 5.67 | Anticancer activity against human HepG2 cells assessed as cell growth inhibition... | 34124677 |
| B16-F10 | IC50 | = | 3900.0 | nM | 5.41 | Anticancer activity against mouse B16-F10 cells assessed as cell growth inhibiti... | 34124677 |
| MCF7 | IC50 | = | 3960.0 | nM | 5.4 | Anticancer activity against human MCF-7 cells assessed as cell growth inhibition... | 34124677 |
| MDA-MB-231 | IC50 | = | 6200.0 | nM | 5.21 | Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... | 34124677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34124677 | 10.1039/d0md00315h | MDA-MB-231 | 1 |
| 34124677 | 10.1039/d0md00315h | MCF7 | 1 |
| 34124677 | 10.1039/d0md00315h | HepG2 | 1 |
| 34124677 | 10.1039/d0md00315h | B16-F10 | 1 |
| 34124677 | 10.1039/d0md00315h | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine