Compound Detail
CHEMBL338831
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C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](OC(=O)NS(=O)(=O)N3CCC3)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL338831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQFMPHPDXFJUFH-QSLMSGRISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
747.9
MW (Da)
2.22
ALogP
12
HBA
4
HBD
221.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 800.0 | nM | 6.1 | In vitro inhibition of p185 erbB-2 oncoprotein in human breast cancer SK-BR-3 ce... | 7562912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562912 | 10.1021/jm00019a011 | SK-BR-3 | 1 |
Data from ChEMBL 36 via Core Engine