Compound Detail
CHEMBL145266
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COc1cc(/C=C(\C#N)C(=O)NCCCCNC(=O)/C(C#N)=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O
Basic Information
| ChEMBL ID | CHEMBL145266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KELGROZXKWYKRA-ZEELXFFVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
580.5
MW (Da)
2.46
ALogP
12
HBA
4
HBD
251.0
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 19000.0 | nM | 4.72 | Inhibitory activity of compound against Epidermal growth factor receptor autopho... | 8960549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8960549 | 10.1021/jm960225d | Epidermal growth factor receptor | 3 |
Data from ChEMBL 36 via Core Engine