Compound Detail
CHEMBL125377
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
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)Nc4ccccc4)C(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL125377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPEFNICYZITKCK-DGZIGSSISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
806.9
MW (Da)
3.23
ALogP
13
HBA
6
HBD
227.2
PSA (Ų)
0.13
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | Kd | 5.41 | 5.41 | 3920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | Kd | = | 3920.0 | nM | 5.41 | Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562913 | 10.1021/jm00019a012 | Tubulin | 2 |
| 7562913 | 10.1021/jm00019a012 | B16 | 2 |
| 7562913 | 10.1021/jm00019a012 | ADMET | 2 |
| 7562913 | 10.1021/jm00019a012 | Unchecked | 2 |
| - | 10.1016/S0960-894X(01)81085-4 | Oryctolagus cuniculus | 1 |
| - | 10.1016/S0960-894X(01)81085-4 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine