Compound Detail
CHEMBL340038
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CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O
Basic Information
| ChEMBL ID | CHEMBL340038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWIOMHAXXZMSCJ-ASRNUXTOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
1.94
ALogP
9
HBA
4
HBD
180.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 7.43 | 7.415 | 37.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 37.0 | nM | 7.43 | In vitro inhibition of p185 erbB-2 oncoprotein in human breast cancer SK-BR-3 ce... | 7562912 |
| SK-BR-3 | IC50 | = | 40.0 | nM | 7.4 | 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 | 3 |
| 7562912 | 10.1021/jm00019a011 | SK-BR-3 | 1 |
| 7562912 | 10.1021/jm00019a011 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine