Compound Detail
CHEMBL179052
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CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C(C)C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL179052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJDWLSMDQCVYOQ-JLHYYAGUSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
612.2
MW (Da)
8.09
ALogP
7
HBA
2
HBD
99.5
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 6.59 | 6.59 | 258.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 6.34 | 6.34 | 461.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 4.3 | nM | 8.37 | Inhibition of human SKBr3 cell proliferation | 15715478 |
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylati... | 15715478 |
| Epidermal growth factor receptor | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human epidermal growth factor receptor (EGFR) autophosphorylation | 15715478 |
| A-431 | IC50 | = | 258.0 | nM | 6.59 | Inhibition of human A431 cell proliferation | 15715478 |
| SW-620 | IC50 | = | 461.0 | nM | 6.34 | Inhibition of human SW620 cell proliferation | 15715478 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15715478 | 10.1021/jm040159c | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 15715478 | 10.1021/jm040159c | Epidermal growth factor receptor | 1 |
| 15715478 | 10.1021/jm040159c | A-431 | 1 |
| 15715478 | 10.1021/jm040159c | SK-BR-3 | 1 |
| 15715478 | 10.1021/jm040159c | SW-620 | 1 |
Data from ChEMBL 36 via Core Engine