Compound Detail
CHEMBL1243254
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CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)Cc1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL1243254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEPKJFBNFMUYMW-SNAWJCMRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
562.0
MW (Da)
6.81
ALogP
6
HBA
2
HBD
90.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.24 | 8.51 | 0.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.57 | nM | 9.24 | Inhibition of EGFR | 20797871 |
| Epidermal growth factor receptor | IC50 | = | 16.52 | nM | 7.78 | Inhibition of EGFR autophosphorylation in human A431 cells | 20797871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20797871 | 10.1016/j.bmc.2010.08.004 | Epidermal growth factor receptor | 2 |
Data from ChEMBL 36 via Core Engine