Compound Detail
CHEMBL5438568
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COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)/C=C/n1cc(F)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL5438568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPZIOOTYPWTOTO-SNAWJCMRSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
501.8
MW (Da)
3.24
ALogP
9
HBA
2
HBD
128.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.8 | 7.8 | 15.8 | 2 |
| Epidermal growth factor receptor CHEMBL3608 | IC50 | 6.8 | 6.8 | 158.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 15.85 | nM | 7.8 | Inhibition of EGFR in human A-431 cells incubated for 2.5 hrs by HTRF analysis | 37647129 |
| Epidermal growth factor receptor | IC50 | = | 15.85 | nM | 7.8 | Inhibition of EGFR phosphorylation in human A-431 cells incubated for 4 hr by We... | 37647129 |
| Epidermal growth factor receptor | IC50 | = | 158.49 | nM | 6.8 | Inhibition of C-terminal his6-tagged mouse EGFR by TR-FRET assay | 37647129 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37647129 | 10.1021/acs.jmedchem.3c00845 | Epidermal growth factor receptor | 5 |
| 37647129 | 10.1021/acs.jmedchem.3c00845 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine