Compound Detail
CHEMBL5087139
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C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C(=O)c1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL5087139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEBIQVPRYPGCDP-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
683.6
MW (Da)
6.56
ALogP
9
HBA
3
HBD
116.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.9 | 7.21 | 12.5 | 2 |
| NCI-H1975 CHEMBL614348 | IC50 | 7.42 | 7.42 | 37.9 | 1 |
| HCC827 CHEMBL4296422 | IC50 | 5.15 | 5.15 | 7150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 12.54 | nM | 7.9 | Inhibition of EGFR T790M/C797S double mutant (unknown origin) using flurogenic s... | 34794818 |
| NCI-H1975 | IC50 | = | 37.9 | nM | 7.42 | Antiproliferative activity against human NCI-H1975 cells expressing EGFR T790M/L... | 34794818 |
| Epidermal growth factor receptor | IC50 | = | 300.5 | nM | 6.52 | Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence... | 34794818 |
| HCC827 | IC50 | = | 7150.0 | nM | 5.15 | Antiproliferative activity against human HCC827 cells expressing EGFR del119 mut... | 34794818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34794818 | 10.1016/j.ejmech.2021.113984 | Epidermal growth factor receptor | 3 |
| 34794818 | 10.1016/j.ejmech.2021.113984 | ADMET | 2 |
| 34794818 | 10.1016/j.ejmech.2021.113984 | Unchecked | 1 |
| 34794818 | 10.1016/j.ejmech.2021.113984 | NCI-H1975 | 1 |
| 34794818 | 10.1016/j.ejmech.2021.113984 | HCC827 | 1 |
| 34794818 | 10.1016/j.ejmech.2021.113984 | A549 | 1 |
| 34794818 | 10.1016/j.ejmech.2021.113984 | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine