Compound Detail
CHEMBL5170519
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Cc1c(-c2ccc(N3CCOCC3)cc2)cc(C(F)F)c2cn(C(C(=O)Nc3nccs3)c3ncn4c3CCC43CC3)nc12
Basic Information
| ChEMBL ID | CHEMBL5170519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZSXMSPYXHBGKW-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
615.7
MW (Da)
6.10
ALogP
9
HBA
1
HBD
90.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BaF3 CHEMBL614524 | IC50 | 8.52 | 8.16 | 3.0 | 2 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.0 | 7.9 | 10.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BaF3 | IC50 | = | 3.0 | nM | 8.52 | Cytotoxicity against mouse BaF3 cells harboring EGFR L858R/C797S mutant assessed... | 36178776 |
| Epidermal growth factor receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation exp... | 36178776 |
| Epidermal growth factor receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) phosphorylat... | 38505844 |
| BaF3 | IC50 | = | 16.0 | nM | 7.8 | Cytotoxicity against mouse BaF3 cells expressing EGFR L858R/T790M/C797S mutant a... | 36178776 |
| Epidermal growth factor receptor | IC50 | = | 20.0 | nM | 7.7 | 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 | 5 |
| 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