Compound Detail
CHEMBL201238
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COc1ccc(C(=O)O[C@@H]2C=CC(=O)[C@@]3(CC(=O)O[C@@H]3/C=C(\C)CCC=C(C)C)C2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL201238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEWKFEZDNNUZBJ-PMMWXCTASA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
4.75
ALogP
7
HBA
0
HBD
88.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.1
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Col2 | IC50 | = | 790.0 | nM | 6.1 | Cytotoxicity against human colon carcinoma Col2 cell line | 16420055 |
| KB | IC50 | = | 840.0 | nM | 6.08 | Cytotoxicity against human oral epidermoid carcinoma KB cell line | 16420055 |
| MCF7 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human breast carcinoma MCF7 cell line | 16420055 |
| LNCaP | IC50 | = | 1050.0 | nM | 5.98 | Cytotoxicity against human prostate carcinoma LNCaP cell line | 16420055 |
| Lu1 | IC50 | = | 1430.0 | nM | 5.84 | Cytotoxicity against human lung carcinoma Lu1 cell line | 16420055 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16420055 | 10.1021/jm0509492 | KB | 1 |
| 16420055 | 10.1021/jm0509492 | Lu1 | 1 |
| 16420055 | 10.1021/jm0509492 | Col2 | 1 |
| 16420055 | 10.1021/jm0509492 | LNCaP | 1 |
| 16420055 | 10.1021/jm0509492 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine