Compound Detail
CHEMBL5196262
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COc1cc(/C=C/C(=O)O[C@@H]2/C=C/C(=O)O[C@@H](C)CCC/C=C/[C@@H]3C[C@H](O)C[C@H]32)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL5196262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEZHGMMZTASQME-GNGRPCGASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
4.25
ALogP
8
HBA
1
HBD
100.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.8 | 5.8 | 1580.0 | 1 |
| ECa-109 cell line CHEMBL614668 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 720.0 | nM | 6.14 | Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... | 35849940 |
| PANC-1 | IC50 | = | 820.0 | nM | 6.09 | Antiproliferative activity against human PANC-1 cells measured after 72 hrs by M... | 35849940 |
| Bel-7402 | IC50 | = | 1370.0 | nM | 5.86 | Antiproliferative activity against human Bel-7402 cells measured after 72 hrs by... | 35849940 |
| HeLa | IC50 | = | 1580.0 | nM | 5.8 | Antiproliferative activity against human HeLa cells measured after 72 hrs by MTT... | 35849940 |
| ECa-109 cell line | IC50 | = | 2100.0 | nM | 5.68 | Antiproliferative activity against human Eca-109 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