Compound Detail
CHEMBL5179538
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C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(CC(=O)NCCNc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5179538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZEWLUKGFOHQPN-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
855.9
MW (Da)
4.23
ALogP
13
HBA
6
HBD
202.3
PSA (Ų)
0.06
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.01 | 5.815 | 965.3 | 2 |
| PC-9 CHEMBL614102 | IC50 | 5.31 | 5.31 | 4860.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.08 | 5.08 | 8360.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.48 | 4.48 | 33290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 965.3 | nM | 6.01 | Inhibition of EGFR L858R/T790M mutant (unknown origin) incubated for 35 mins by ... | 35594654 |
| Epidermal growth factor receptor | IC50 | = | 2397.0 | nM | 5.62 | Inhibition of wild type EGFR (unknown origin) incubated for 10 mins by HTRF KinE... | 35594654 |
| PC-9 | IC50 | = | 4860.0 | nM | 5.31 | Anti-proliferative activity against human PC-9 cells assessed as reduction in ce... | 35594654 |
| NCI-H1975 | IC50 | = | 8360.0 | nM | 5.08 | Anti-proliferative activity against human NCI-H1975 cells assessed as reduction ... | 35594654 |
| A549 | IC50 | = | 33290.0 | nM | 4.48 | Anti-proliferative activity against human A549 cells assessed as reduction in ce... | 35594654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35594654 | 10.1016/j.ejmech.2022.114455 | Epidermal growth factor receptor | 2 |
| 35594654 | 10.1016/j.ejmech.2022.114455 | A549 | 1 |
| 35594654 | 10.1016/j.ejmech.2022.114455 | PC-9 | 1 |
| 35594654 | 10.1016/j.ejmech.2022.114455 | NCI-H1975 | 1 |
| 35594654 | 10.1016/j.ejmech.2022.114455 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine