Compound Detail
CHEMBL126696
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COC(=O)/C(C)=C\C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@H](C[C@H](C)CC1=C(N2CCC2)C(O)=CC(=N)C1=O)OC
Basic Information
| ChEMBL ID | CHEMBL126696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEABLOGXRZSEOY-PXSZNGATSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
617.7
MW (Da)
3.52
ALogP
11
HBA
4
HBD
181.7
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 3200.0 | nM | 5.5 | 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