Compound Detail
CHEMBL5170278
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Nc1ccc(C#Cc2cc(F)c3c(c2)C(=O)N(C(C(=O)Nc2nccs2)c2ncn4c2CCC4)C3)cn1
Basic Information
| ChEMBL ID | CHEMBL5170278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTKRDVGWBDNWDV-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
3.14
ALogP
8
HBA
2
HBD
119.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.94 | 6.45 | 116.0 | 2 |
| BaF3 CHEMBL614524 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 116.0 | nM | 6.94 | Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation exp... | 36178776 |
| BaF3 | IC50 | = | 200.0 | nM | 6.7 | Cytotoxicity against mouse BaF3 cells expressing EGFR L858R/T790M/C797S mutant a... | 36178776 |
| Epidermal growth factor receptor | IC50 | = | 1100.0 | nM | 5.96 | 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 |
Data from ChEMBL 36 via Core Engine