Compound Detail
CHEMBL5093402
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C=CCCN(C)CCN(C)c1cc(OC)c(Nc2nccc(Nc3cn(C)c4ccccc34)n2)cc1NC(=O)C=C
Basic Information
| ChEMBL ID | CHEMBL5093402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QZGGDCZHEKHFRZ-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
554.7
MW (Da)
5.53
ALogP
9
HBA
3
HBD
99.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.7 | 7.9833 | 2.0 | 3 |
| NCI-H1975 CHEMBL614348 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| HCC827 CHEMBL4296422 | IC50 | 7.61 | 7.61 | 24.7 | 1 |
| A549 CHEMBL392 | IC50 | 5.86 | 5.86 | 1380.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.75 | 5.75 | 1770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 2.003 | nM | 8.7 | Inhibition of EGFR T790M/C797S double mutant (unknown origin) using flurogenic s... | 34794818 |
| NCI-H1975 | IC50 | = | 2.01 | nM | 8.7 | Antiproliferative activity against human NCI-H1975 cells expressing EGFR T790M/L... | 34794818 |
| Epidermal growth factor receptor | IC50 | = | 13.11 | nM | 7.88 | Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence... | 34794818 |
| HCC827 | IC50 | = | 24.7 | nM | 7.61 | Antiproliferative activity against human HCC827 cells expressing EGFR del119 mut... | 34794818 |
| Epidermal growth factor receptor | IC50 | = | 42.72 | nM | 7.37 | Inhibition of wild type EGFR (unknown origin) using flurogenic substrate in pres... | 34794818 |
| A549 | IC50 | = | 1380.0 | nM | 5.86 | Antiproliferative activity against human A549 cells expressing wild type EGFR as... | 34794818 |
| NCI-H1299 | IC50 | = | 1770.0 | nM | 5.75 | Antiproliferative activity against human NCI-H1299 cells expressing wild type EG... | 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