Compound Detail
CHEMBL5209094
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CCc1cc(Nc2ncc(Br)c(Nc3ccn4ncnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CC)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL5209094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUYKHRHYCJESLX-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
711.6
MW (Da)
5.19
ALogP
12
HBA
2
HBD
116.0
PSA (Ų)
0.21
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 10.0 | 9.585 | 0.1 | 2 |
| BaF3 CHEMBL614524 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 6.14 | 6.14 | 731.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.1 | nM | 10.0 | Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as ... | 35810715 |
| Epidermal growth factor receptor | IC50 | = | 0.67 | nM | 9.17 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as ... | 35810715 |
| BaF3 | IC50 | = | 34.0 | nM | 7.47 | Antiproliferative activity against mouse BaF3 cells harboring del18/T790M/C797S ... | 35810715 |
| A-431 | IC50 | = | 731.0 | nM | 6.14 | Antiproliferative activity against human A-431 cells assessed as cell growth inh... | 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 |
| 35810715 | 10.1016/j.bmc.2022.116907 | A-431 | 1 |
Data from ChEMBL 36 via Core Engine