Compound Detail
CHEMBL5288276
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COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C(C)=O)c3ccccc23)n1
Basic Information
| ChEMBL ID | CHEMBL5288276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WARNUQMBQKGCIR-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
570.7
MW (Da)
5.61
ALogP
10
HBA
1
HBD
101.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.07
EC50 2 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.07 | 8.2333 | 0.9 | 3 |
| BaF3 CHEMBL614524 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| A-431 CHEMBL614069 | EC50 | 5.41 | 5.41 | 3915.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.86 | nM | 9.07 | Inhibition of wild type EGFR (unknown origin) using TK-substrate preincubated wi... | 37197473 |
| Epidermal growth factor receptor | IC50 | = | 3.0 | nM | 8.52 | Inhibition of EGFR L858R/C797S mutant (unknown origin) using TK-substrate preinc... | 37197473 |
| Epidermal growth factor receptor | IC50 | = | 78.0 | nM | 7.11 | Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using TK-substrate ... | 37197473 |
| BaF3 | EC50 | = | 220.0 | nM | 6.66 | Cytotoxicity against mouse BaF3 cells expressing EGFR L858R/C797S mutant assesse... | 37197473 |
| A-431 | EC50 | = | 3915.0 | nM | 5.41 | Cytotoxicity against human A-431 cells expressing wild type EGFR assessed as red... | 37197473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37197473 | 10.1021/acsmedchemlett.2c00514 | Epidermal growth factor receptor | 3 |
| 37197473 | 10.1021/acsmedchemlett.2c00514 | BaF3 | 1 |
| 37197473 | 10.1021/acsmedchemlett.2c00514 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine