Compound Detail
CHEMBL4846913
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C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(N)c3)nc3c2ccn3COC(=O)C(C)(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL4846913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSKIDONSSOJYMR-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
4.97
ALogP
11
HBA
3
HBD
139.9
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCC827 CHEMBL4296422 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.12 | 5.12 | 7650.0 | 1 |
| BEAS-2B CHEMBL4296403 | IC50 | 5.02 | 5.02 | 9540.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.02 | 5.02 | 9580.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.97 | 4.97 | 10750.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 4.38 | 4.38 | 41980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCC827 | IC50 | = | 330.0 | nM | 6.48 | Cytotoxicity against human HCC827 cells harboring EGFR del E746-A750 mutant asse... | 34315040 |
| NCI-H460 | IC50 | = | 7650.0 | nM | 5.12 | Cytotoxicity against human NCI-H460 cells harboring wild type EGFR assessed as r... | 34315040 |
| Unchecked | IC50 | = | 9580.0 | nM | 5.02 | Cytotoxicity against human HBE cells assessed as reduction in cell viability mea... | 34315040 |
| BEAS-2B | IC50 | = | 9540.0 | nM | 5.02 | Cytotoxicity against human BEAS-2B cells assessed as reduction in cell viability... | 34315040 |
| A549 | IC50 | = | 10750.0 | nM | 4.97 | Cytotoxicity against human A549 cells harboring wild type EGFR assessed as reduc... | 34315040 |
| NCI-H1975 | IC50 | = | 41980.0 | nM | 4.38 | Cytotoxicity against human NCI-H1975 cells harboring EGFR L858R/T790M mutant ass... | 34315040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34315040 | 10.1016/j.ejmech.2021.113711 | Epidermal growth factor receptor | 7 |
| 34315040 | 10.1016/j.ejmech.2021.113711 | Unchecked | 1 |
| 34315040 | 10.1016/j.ejmech.2021.113711 | BEAS-2B | 1 |
| 34315040 | 10.1016/j.ejmech.2021.113711 | NCI-H460 | 1 |
| 34315040 | 10.1016/j.ejmech.2021.113711 | A549 | 1 |
| 34315040 | 10.1016/j.ejmech.2021.113711 | NCI-H1975 | 1 |
| 34315040 | 10.1016/j.ejmech.2021.113711 | HCC827 | 1 |
Data from ChEMBL 36 via Core Engine