Compound Detail
CHEMBL4078429
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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(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4078429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAAZTHVEPPRZQA-AIDMMIJQSA-N |
2
Targets
5
Activities
2
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
619.9
MW (Da)
7.21
ALogP
4
HBA
4
HBD
134.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.1
Ki 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ephrin type-A receptor 2 CHEMBL2068 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Ephrin type-A receptor 2 CHEMBL4105859 | IC50 | 6.1 | 6.04 | 794.3 | 3 |
| Ephrin type-A receptor 2 CHEMBL2068 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 870.0 | nM | Mus musculus |
| T1/2 | 2.605 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ephrin type-A receptor 2 | IC50 | = | 800.0 | nM | 6.1 | Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor ... | 28005388 |
| Ephrin type-A receptor 2 | IC50 | = | 794.33 | nM | 6.1 | Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor ... | 28005388 |
| Ephrin type-A receptor 2 | Ki | = | 800.0 | nM | 6.1 | Competitive inhibition of biotinylated ephrin-A1-Fc binding to EphA2 (unknown or... | 32000051 |
| 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 | = | 6400.0 | nM | 5.19 | 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 | 4 |
| 28005388 | 10.1021/acs.jmedchem.6b01642 | Plasma | 2 |
| 28005388 | 10.1021/acs.jmedchem.6b01642 | No relevant target | 2 |
| 28005388 | 10.1021/acs.jmedchem.6b01642 | Ephrin type-A receptor 2 | 2 |
| 28005388 | 10.1021/acs.jmedchem.6b01642 | Mus musculus | 2 |
| 28005388 | 10.1021/acs.jmedchem.6b01642 | Liver | 1 |
| 32000051 | 10.1016/j.ejmech.2020.112083 | PC-3 | 1 |
| 32000051 | 10.1016/j.ejmech.2020.112083 | Chorioallantoic membrane | 1 |
Data from ChEMBL 36 via Core Engine