Compound Detail
CHEMBL5189574
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O=C(Nc1nccs1)C(c1ncn2c1CCC2)N1Cc2c(cc(C#Cc3ccc(CN4CCC(CO)CC4)cc3)cc2C(F)(F)F)C1=O
Basic Information
| ChEMBL ID | CHEMBL5189574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPUARJAODGRSLP-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
674.8
MW (Da)
5.24
ALogP
8
HBA
2
HBD
103.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BaF3 CHEMBL614524 | IC50 | 9.3 | 9.0 | 0.5 | 2 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.52 | 8.05 | 3.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BaF3 | IC50 | = | 0.5 | nM | 9.3 | Cytotoxicity against mouse BaF3 cells expressing EGFR L858R/T790M/C797S mutant a... | 36178776 |
| BaF3 | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against mouse BaF3 cells harboring EGFR L858R/C797S mutant assessed... | 36178776 |
| Epidermal growth factor receptor | IC50 | = | 3.0 | nM | 8.52 | Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation exp... | 36178776 |
| Epidermal growth factor receptor | IC50 | = | 26.0 | nM | 7.58 | 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 |
| 36178776 | 10.1021/acs.jmedchem.2c00893 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine