Compound Detail
CHEMBL5180388
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CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL5180388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJDJPUKBXFAGOG-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
708.6
MW (Da)
5.70
ALogP
11
HBA
2
HBD
111.6
PSA (Ų)
0.20
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 10.1 | 10.03 | 0.1 | 4 |
| BaF3 CHEMBL614524 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.79 | 7.79 | 16.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.08 | nM | 10.1 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as ... | 35810715 |
| Epidermal growth factor receptor | IC50 | = | 0.08 | nM | 10.1 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as ... | 37269687 |
| Epidermal growth factor receptor | IC50 | = | 0.11 | nM | 9.96 | Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as ... | 35810715 |
| Epidermal growth factor receptor | IC50 | = | 0.11 | nM | 9.96 | Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) using TK as ... | 37269687 |
| BaF3 | IC50 | = | 16.0 | nM | 7.8 | Antiproliferative activity against mouse BaF3 cells harboring del18/T790M/C797S ... | 35810715 |
| Unchecked | IC50 | = | 16.3 | nM | 7.79 | Cytotoxicity against mouse Ba/F3 EGFR-Del19/T790M/C797S cells assessed as cell g... | 37269687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35810715 | 10.1016/j.bmc.2022.116907 | Epidermal growth factor receptor | 4 |
| 37269687 | 10.1016/j.bmc.2023.117338 | Epidermal growth factor receptor | 2 |
| 35810715 | 10.1016/j.bmc.2022.116907 | BaF3 | 1 |
| 37269687 | 10.1016/j.bmc.2023.117338 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine