Compound Detail
CHEMBL4474196
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CCC(=O)N1CCC[C@@H](n2c(=O)c(-c3cccc(F)c3Cl)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
Basic Information
| ChEMBL ID | CHEMBL4474196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REZLHNFSSBBSFC-XMMPIXPASA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
632.2
MW (Da)
5.94
ALogP
8
HBA
1
HBD
86.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.56 | 7.56 | 27.5 | 2 |
| BaF3 CHEMBL614524 | IC50 | 6.18 | 6.18 | 662.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 27.5 | nM | 7.56 | Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T... | 31298540 |
| Epidermal growth factor receptor | IC50 | = | 27.5 | nM | 7.56 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) | 39143914 |
| BaF3 | IC50 | = | 662.0 | nM | 6.18 | Antiproliferative activity against mouse BAF3 cells harboring EGFR L858R/T790M/C... | 31298540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31298540 | 10.1021/acs.jmedchem.9b00576 | Epidermal growth factor receptor | 6 |
| 31298540 | 10.1021/acs.jmedchem.9b00576 | ADMET | 2 |
| 39143914 | 10.1021/acs.jmedchem.4c00361 | Epidermal growth factor receptor | 2 |
| 31298540 | 10.1021/acs.jmedchem.9b00576 | BaF3 | 1 |
| 31298540 | 10.1021/acs.jmedchem.9b00576 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine