Compound Detail
CHEMBL5618542
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C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL5618542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLSJLSGFTISVJI-JOLKCJJASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
760.0
MW (Da)
7.64
ALogP
8
HBA
3
HBD
168.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ephrin type-A receptor 2 CHEMBL4105859 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ephrin type-A receptor 2 | IC50 | = | 38000.0 | nM | 4.42 | Displacement of biotinylated Fc-tagged ephrin-A1 from C/N-terminal 6-His tagged ... | 39024966 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39024966 | 10.1016/j.ejmech.2024.116681 | Ephrin type-A receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine