Compound Detail
CHEMBL3735125
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@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3735125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGYYGEYIQBZUCC-ZOOAIUBFSA-N |
3
Targets
4
Activities
3
Assay Types
5
PK Parameters
14
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
7.11
ALogP
3
HBA
4
HBD
102.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.04
EC50 1 meas. best 5.4
Ki 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ephrin type-A receptor 2 CHEMBL2068 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Ephrin type-A receptor 2 CHEMBL4105859 | IC50 | 6.04 | 6.04 | 910.0 | 2 |
| G-protein coupled bile acid receptor 1 CHEMBL5409 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 21.2 | ng.hr.mL-1 | Mus musculus |
| Cmax | 14.0 | nM | Mus musculus |
| Cmax | 10.0 | nM | Mus musculus |
| Cmax | 14.0 | nM | Mus musculus |
| T1/2 | 0.28 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ephrin type-A receptor 2 | Ki | = | 400.0 | nM | 6.4 | Competitive inhibition of biotinylated ephrin-A1-Fc binding to EphA2 (unknown or... | 32000051 |
| Ephrin type-A receptor 2 | IC50 | = | 910.0 | nM | 6.04 | Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor ... | 28005388 |
| Ephrin type-A receptor 2 | IC50 | = | 912.01 | nM | 6.04 | Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor ... | 28005388 |
| G-protein coupled bile acid receptor 1 | EC50 | = | 4000.0 | nM | 5.4 | Agonist activity at TGR5 (unknown origin) assessed as cAMP level | 26363867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26363867 | 10.1016/j.ejmech.2015.08.048 | Mus musculus | 2 |
| 26363867 | 10.1016/j.ejmech.2015.08.048 | No relevant target | 2 |
| 28005388 | 10.1021/acs.jmedchem.6b01642 | Liver | 2 |
| 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 |
| 26363867 | 10.1016/j.ejmech.2015.08.048 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 26363867 | 10.1016/j.ejmech.2015.08.048 | G-protein coupled bile acid receptor 1 | 1 |
| 26363867 | 10.1016/j.ejmech.2015.08.048 | Plasma | 1 |
| 26363867 | 10.1016/j.ejmech.2015.08.048 | ADMET | 1 |
| 28005388 | 10.1021/acs.jmedchem.6b01642 | Mus musculus | 1 |
| 28780190 | 10.1016/j.ejmech.2017.07.029 | No relevant target | 1 |
| 28780190 | 10.1016/j.ejmech.2017.07.029 | Mus musculus | 1 |
| 32000051 | 10.1016/j.ejmech.2020.112083 | Ephrin type-A receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine