Compound Detail
CHEMBL126225
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C/N=C(\NC)NC1=NC2=C3C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)NC(=CC2=N1)C3=O
Basic Information
| ChEMBL ID | CHEMBL126225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMEFBCOXNXFSDR-LNCIKYFRSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
641.8
MW (Da)
2.02
ALogP
10
HBA
5
HBD
198.3
PSA (Ų)
0.13
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of oncogene product p185 erbB-2 from human breast cancer cells(SK-BR-... | 7562911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562911 | 10.1021/jm00019a010 | SK-BR-3 | 1 |
Data from ChEMBL 36 via Core Engine