Compound Detail
CHEMBL5591709
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C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)Cc1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL5591709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWSFPXDSYUOCAC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
654.6
MW (Da)
6.84
ALogP
8
HBA
2
HBD
87.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.09 | 8.09 | 8.1 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 8.1 | nM | 8.09 | Inhibition of EGFR L858R/T790M (unknown origin) | 38879996 |
| NCI-H1975 | IC50 | = | 20.0 | nM | 7.7 | Antiproliferative activity against human NCI-H1975 cells | 38879996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38879996 | 10.1016/j.bmc.2024.117796 | NCI-H1975 | 1 |
| 38879996 | 10.1016/j.bmc.2024.117796 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine