Compound Detail
CHEMBL4087778
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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(=N/O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4087778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAJDIBWHUAGALG-BTZSSKJISA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
589.8
MW (Da)
7.58
ALogP
4
HBA
4
HBD
114.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ephrin type-A receptor 2 CHEMBL4105859 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 400.0 | nM | Mus musculus |
| T1/2 | 1.007 | 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 | = | 3100.0 | nM | 5.51 | 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 | No relevant target | 2 |
| 28005388 | 10.1021/acs.jmedchem.6b01642 | Mus musculus | 2 |
| 28005388 | 10.1021/acs.jmedchem.6b01642 | Plasma | 1 |
| 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