Compound Detail
CHEMBL4756215
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CCCCCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
Basic Information
| ChEMBL ID | CHEMBL4756215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHBCQICNFMVTNL-FVSYVOCDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
704.0
MW (Da)
9.42
ALogP
4
HBA
4
HBD
120.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ephrin type-A receptor 2 CHEMBL4105859 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Ephrin type-A receptor 2 CHEMBL2068 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ephrin type-A receptor 2 | IC50 | = | 1500.0 | nM | 5.82 | Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6... | 32000051 |
| Ephrin type-A receptor 2 | IC50 | = | 4100.0 | nM | 5.39 | Antagonist activity at EphA2-Fc in human PC3 cells assessed as reduction in ephr... | 32000051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32000051 | 10.1016/j.ejmech.2020.112083 | Ephrin type-A receptor 2 | 3 |
| 32000051 | 10.1016/j.ejmech.2020.112083 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine