Compound Detail
CHEMBL5178754
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CN1CCC(c2ccc(-c3ccc4cnn(C(C(=O)Nc5nccs5)c5ccccc5)c(=O)c4c3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5178754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YESWYRQQFYYGHC-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
535.7
MW (Da)
5.56
ALogP
7
HBA
1
HBD
80.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 6.68 | 6.2833 | 207.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 4.0 | nM | 8.4 | Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in i... | 35378251 |
| BaF3 | IC50 | = | 207.0 | nM | 6.68 | Antiproliferative activity against mouse BaF3 cells harboring EGFR L858R/T790M d... | 35378251 |
| BaF3 | IC50 | = | 440.0 | nM | 6.36 | Antiproliferative activity against mouse BaF3 cells harboring EGFR L858R/T790M/C... | 35378251 |
| BaF3 | IC50 | = | 1540.0 | nM | 5.81 | Antiproliferative activity against mouse BaF3 cells harboring EGFR L858R/T790M d... | 35378251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35378251 | 10.1016/j.bmcl.2022.128718 | BaF3 | 3 |
| 35378251 | 10.1016/j.bmcl.2022.128718 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine