Compound Detail
CHEMBL2322329
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CN(C)C/C=C/C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
Basic Information
| ChEMBL ID | CHEMBL2322329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXXJFJZPESCIJK-QPJJXVBHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
559.0
MW (Da)
5.87
ALogP
7
HBA
2
HBD
84.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.34 | 6.715 | 4.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 4.6 | nM | 8.34 | Inhibition of human wild type EGFR expressed in Sf9 cells using [gamma32P]-ATP a... | 24900643 |
| Epidermal growth factor receptor | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of human EGFR T790M/L858R mutant expressed in Sf9 cells using [gamma3... | 24900643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900643 | 10.1021/ml300327z | Epidermal growth factor receptor | 3 |
Data from ChEMBL 36 via Core Engine