Compound Detail
CHEMBL5208056
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O=C(Nc1nccs1)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(N4CCOCC4)cc3)c(Cl)c2n1
Basic Information
| ChEMBL ID | CHEMBL5208056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GETZDLDQXLFTNH-SIHBAMTISA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
612.5
MW (Da)
5.62
ALogP
9
HBA
1
HBD
90.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.22 | 8.07 | 6.0 | 3 |
| BaF3 CHEMBL614524 | IC50 | 7.92 | 7.905 | 12.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 6.0 | nM | 8.22 | Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation exp... | 36178776 |
| Epidermal growth factor receptor | IC50 | = | 6.0 | nM | 8.22 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) phosphorylat... | 38505844 |
| BaF3 | IC50 | = | 12.0 | nM | 7.92 | Cytotoxicity against mouse BaF3 cells harboring EGFR L858R/C797S mutant assessed... | 36178776 |
| BaF3 | IC50 | = | 13.0 | nM | 7.89 | Cytotoxicity against mouse BaF3 cells expressing EGFR L858R/T790M/C797S mutant a... | 36178776 |
| Epidermal growth factor receptor | IC50 | = | 17.0 | nM | 7.77 | Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed... | 36178776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36178776 | 10.1021/acs.jmedchem.2c00893 | BaF3 | 4 |
| 36178776 | 10.1021/acs.jmedchem.2c00893 | Epidermal growth factor receptor | 2 |
| 38505844 | 10.1021/acsmedchemlett.4c00076 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine