Compound Detail
CHEMBL5409143
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Br.Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1
Basic Information
| ChEMBL ID | CHEMBL5409143 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAKIMVYUBWMMHJ-FXRZFVDSSA-O |
| Parent Compound | CHEMBL4297661 |
| Active Moiety | CHEMBL4802235 |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
601.9
MW (Da)
4.60
ALogP
9
HBA
2
HBD
140.8
PSA (Ų)
0.12
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.82 | 7.82 | 15.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Antiproliferative activity against mouse Ba/F3 EGFR-A763_Y764insFQEA cells incub... | 37669428 |
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Antiproliferative activity against mouse Ba/F3 EGFR-V769_D770insASV cells incuba... | 37669428 |
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Antiproliferative activity against mouse Ba/F3 EGFR-D770-N771ins_SVD cells incub... | 37669428 |
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Antiproliferative activity against mouse Ba/F3 EGFR-H773-V774ins_NPH cells incub... | 37669428 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37669428 | 10.1021/acs.jmedchem.3c00875 | Unchecked | 4 |
Data from ChEMBL 36 via Core Engine