Compound Detail
CHEMBL5434495
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COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)(C)=O)n4)cc3C)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL5434495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANWDRCQFPAPMOG-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
695.6
MW (Da)
5.78
ALogP
11
HBA
2
HBD
117.6
PSA (Ų)
0.20
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 10.22 | 9.69 | 0.1 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.06 | nM | 10.22 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as ... | 37269687 |
| Epidermal growth factor receptor | IC50 | = | 0.69 | nM | 9.16 | Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) using TK as ... | 37269687 |
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Cytotoxicity against mouse Ba/F3 EGFR-Del19/T790M/C797S cells assessed as cell g... | 37269687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37269687 | 10.1016/j.bmc.2023.117338 | Epidermal growth factor receptor | 2 |
| 37269687 | 10.1016/j.bmc.2023.117338 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine