Compound Detail
CHEMBL4547475
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CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)CCCCC1CCSS1
Basic Information
| ChEMBL ID | CHEMBL4547475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHALKKQEOZXQLC-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
651.2
MW (Da)
9.27
ALogP
8
HBA
2
HBD
96.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.48
Kd 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Kd | 7.5 | 7.5 | 32.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.48 | 6.9733 | 33.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Kd | = | 32.0 | nM | 7.5 | Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residu... | 31023512 |
| Epidermal growth factor receptor | IC50 | = | 33.0 | nM | 7.48 | Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit r... | 31023512 |
| Epidermal growth factor receptor | IC50 | = | 50.0 | nM | 7.3 | Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... | - |
| Epidermal growth factor receptor | IC50 | = | 730.0 | nM | 6.14 | Inhibition of probe binding to wild type EGFR (unknown origin) using rabbit reti... | 31023512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31023512 | 10.1016/j.bmcl.2019.04.029 | Epidermal growth factor receptor | 3 |
Data from ChEMBL 36 via Core Engine