Compound Detail
CHEMBL5270693
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COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C(=O)Oc2ccccc2)c(-c2c[nH]c3ccccc23)n1
Basic Information
| ChEMBL ID | CHEMBL5270693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTQTXSUYGYJJKM-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
6.13
ALogP
8
HBA
2
HBD
95.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.15
IC50 3 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 10.7 | 9.945 | 0.0 | 2 |
| BaF3 CHEMBL614524 | EC50 | 8.15 | 7.24 | 7.1 | 2 |
| A-431 CHEMBL614069 | EC50 | 5.74 | 5.74 | 1837.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.02 | nM | 10.7 | Inhibition of EGFR L858R/C797S mutant (unknown origin) using TK-substrate preinc... | 37197473 |
| Epidermal growth factor receptor | IC50 | = | 0.64 | nM | 9.19 | Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) using TK-substrate ... | 37197473 |
| BaF3 | EC50 | = | 7.1 | nM | 8.15 | Cytotoxicity against mouse BaF3 cells expressing EGFR L858R/C797S mutant assesse... | 37197473 |
| BaF3 | EC50 | = | 470.0 | nM | 6.33 | Cytotoxicity against mouse BaF3 cells expressing EGFR L858R/T790M/C797S mutant a... | 37197473 |
| A-431 | EC50 | = | 1837.0 | nM | 5.74 | 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 | 4 |
| 37197473 | 10.1021/acsmedchemlett.2c00514 | BaF3 | 2 |
| 37197473 | 10.1021/acsmedchemlett.2c00514 | Platelet-derived growth factor receptor alpha | 1 |
| 37197473 | 10.1021/acsmedchemlett.2c00514 | Tyrosine-protein kinase Fyn | 1 |
| 37197473 | 10.1021/acsmedchemlett.2c00514 | Tyrosine-protein kinase Fes/Fps | 1 |
| 37197473 | 10.1021/acsmedchemlett.2c00514 | Fibroblast growth factor receptor 2 | 1 |
| 37197473 | 10.1021/acsmedchemlett.2c00514 | A-431 | 1 |
| 37197473 | 10.1021/acsmedchemlett.2c00514 | ADMET | 1 |
| 37197473 | 10.1021/acsmedchemlett.2c00514 | Platelet-derived growth factor receptor beta | 1 |
| 37197473 | 10.1021/acsmedchemlett.2c00514 | Tyrosine-protein kinase TXK | 1 |
| 37197473 | 10.1021/acsmedchemlett.2c00514 | Vascular endothelial growth factor receptor 2 | 1 |
| 37197473 | 10.1021/acsmedchemlett.2c00514 | Unchecked | 1 |
| 37197473 | 10.1021/acsmedchemlett.2c00514 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine