Compound Detail
CHEMBL4081825
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C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4081825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDEWCUWZEAIHQA-IVHZTSPISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
574.8
MW (Da)
7.31
ALogP
3
HBA
3
HBD
99.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ephrin type-A receptor 2 CHEMBL4105859 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ephrin type-A receptor 2 | IC50 | = | 28000.0 | nM | 4.55 | Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor ... | 28005388 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28005388 | 10.1021/acs.jmedchem.6b01642 | Ephrin type-A receptor 2 | 1 |
| 28005388 | 10.1021/acs.jmedchem.6b01642 | Liver | 1 |
Data from ChEMBL 36 via Core Engine