Compound Detail
CHEMBL125638
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COc1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL125638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTPZSJCARURTEJ-KSRBKZBZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
3.57
ALogP
9
HBA
5
HBD
169.8
PSA (Ų)
0.21
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of oncogene product p185 erbB-2 from human breast cancer cells(SK-BR-... | 7562911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21177985 | 10.1124/dmd.110.036418 | Liver microsome | 3 |
| 7562911 | 10.1021/jm00019a010 | SK-BR-3 | 1 |
Data from ChEMBL 36 via Core Engine