Compound Detail
CHEMBL5190294
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CCC(=O)N[C@H]1CC[C@@H](N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1
Basic Information
| ChEMBL ID | CHEMBL5190294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVLWGBZNXIVAKC-OGLKEZPNSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
617.2
MW (Da)
5.72
ALogP
7
HBA
2
HBD
96.9
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.51 | 7.1867 | 3.1 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 6.54 | 6.52 | 290.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 3.1 | nM | 8.51 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in... | 36417820 |
| Unchecked | IC50 | = | 210.0 | nM | 6.68 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) in mouse BaF... | 34323489 |
| Epidermal growth factor receptor | IC50 | = | 290.0 | nM | 6.54 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) | 34323489 |
| BaF3 | IC50 | = | 290.0 | nM | 6.54 | Cytotoxicity against mouse BaF3 cells harboring EGFR L858R/T790M/C797S mutant as... | 36417820 |
| Epidermal growth factor receptor | IC50 | = | 310.0 | nM | 6.51 | Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) | 34323489 |
| BaF3 | IC50 | = | 316.0 | nM | 6.5 | Inhibition of cell proliferation of mouse BaF3 cells expressing EGFR Del19/T790M... | 36417820 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34323489 | 10.1021/acs.jmedchem.1c00876 | Epidermal growth factor receptor | 2 |
| 36417820 | 10.1016/j.ejmech.2022.114900 | BaF3 | 2 |
| 34323489 | 10.1021/acs.jmedchem.1c00876 | Unchecked | 1 |
| 36417820 | 10.1016/j.ejmech.2022.114900 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine