Compound Detail
CHEMBL4761852
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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]4C[C@H](OC(=O)NC5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4761852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAFZKIGYPITPOI-OUPOGIBASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
702.0
MW (Da)
9.17
ALogP
4
HBA
4
HBD
120.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ephrin type-A receptor 2 CHEMBL4105859 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Ephrin type-A receptor 2 CHEMBL2068 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ephrin type-A receptor 2 | IC50 | = | 1200.0 | nM | 5.92 | Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6... | 32000051 |
| Ephrin type-A receptor 2 | IC50 | = | 12000.0 | nM | 4.92 | 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