Compound Detail
CHEMBL5280082
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C)c3ccccc23)n1
Basic Information
| ChEMBL ID | CHEMBL5280082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZVJCWOLQMYNMO-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
542.7
MW (Da)
5.48
ALogP
9
HBA
1
HBD
84.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
EC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.4 | 8.8333 | 0.4 | 3 |
| BaF3 CHEMBL614524 | EC50 | 6.7 | 6.7 | 202.0 | 1 |
| A-431 CHEMBL614069 | EC50 | 5.43 | 5.43 | 3669.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.4 | nM | 9.4 | Inhibition of wild type EGFR (unknown origin) using TK-substrate preincubated wi... | 37197473 |
| Epidermal growth factor receptor | IC50 | = | 0.42 | nM | 9.38 | Inhibition of EGFR L858R/C797S mutant (unknown origin) using TK-substrate preinc... | 37197473 |
| Epidermal growth factor receptor | IC50 | = | 19.0 | nM | 7.72 | Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using TK-substrate ... | 37197473 |
| BaF3 | EC50 | = | 202.0 | nM | 6.7 | Cytotoxicity against mouse BaF3 cells expressing EGFR L858R/C797S mutant assesse... | 37197473 |
| A-431 | EC50 | = | 3669.0 | nM | 5.43 | 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