Compound Detail
CHEMBL5203385
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CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCCO4)n2)c(OC)cc1N1CCC(N2CC(CC#N)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL5203385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHLMQOCQLLXCPJ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
710.6
MW (Da)
6.13
ALogP
11
HBA
2
HBD
124.9
PSA (Ų)
0.24
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.39 | 8.36 | 0.4 | 3 |
| BaF3 CHEMBL614524 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.41 | nM | 9.39 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as ... | 35810715 |
| Epidermal growth factor receptor | IC50 | = | 0.49 | nM | 9.31 | Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as ... | 35810715 |
| BaF3 | IC50 | = | 7.0 | nM | 8.15 | Antiproliferative activity against mouse BaF3 cells harboring del18/T790M/C797S ... | 35810715 |
| Epidermal growth factor receptor | IC50 | = | 416.0 | nM | 6.38 | Inhibition of wild type EGFR (unknown origin) using TK as substrate incubated fo... | 35810715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35810715 | 10.1016/j.bmc.2022.116907 | Epidermal growth factor receptor | 3 |
| 35810715 | 10.1016/j.bmc.2022.116907 | BaF3 | 1 |
Data from ChEMBL 36 via Core Engine