Compound Detail
CHEMBL5202083
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Cc1cccc(/C=C/C(=O)O[C@@H]2C[C@H]3[C@H](O)/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]3C2)c1
Basic Information
| ChEMBL ID | CHEMBL5202083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCWYIZCHVFVJOH-DXJXPIQXSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
4.54
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PANC-1 CHEMBL614139 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.95 | 5.95 | 1120.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.72 | 5.72 | 1890.0 | 1 |
| ECa-109 cell line CHEMBL614668 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 5.48 | 5.48 | 3290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PANC-1 | IC50 | = | 360.0 | nM | 6.44 | Antiproliferative activity against human PANC-1 cells measured after 72 hrs by M... | 35849940 |
| HeLa | IC50 | = | 1120.0 | nM | 5.95 | Antiproliferative activity against human HeLa cells measured after 72 hrs by MTT... | 35849940 |
| HepG2 | IC50 | = | 1890.0 | nM | 5.72 | Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... | 35849940 |
| ECa-109 cell line | IC50 | = | 2100.0 | nM | 5.68 | Antiproliferative activity against human Eca-109 cells measured after 72 hrs by ... | 35849940 |
| Bel-7402 | IC50 | = | 3290.0 | nM | 5.48 | Antiproliferative activity against human Bel-7402 cells measured after 72 hrs by... | 35849940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35849940 | 10.1016/j.ejmech.2022.114598 | HepG2 | 2 |
| 35849940 | 10.1016/j.ejmech.2022.114598 | Bel-7402 | 1 |
| 35849940 | 10.1016/j.ejmech.2022.114598 | HeLa | 1 |
| 35849940 | 10.1016/j.ejmech.2022.114598 | ECa-109 cell line | 1 |
| 35849940 | 10.1016/j.ejmech.2022.114598 | PANC-1 | 1 |
Data from ChEMBL 36 via Core Engine