Compound Detail
CHEMBL96154
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
Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(C(C)(C)C)cc3)c3ccccc32)n1
Basic Information
| ChEMBL ID | CHEMBL96154 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEKLWHMKKGCLLE-HKFHRXRESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
564.7
MW (Da)
5.30
ALogP
6
HBA
2
HBD
104.7
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.77 | 7.77 | 17.1 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.62 | 7.62 | 24.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 17.1 | nM | 7.77 | Antagonist activity towards human recombinant Endothelin A receptor expressed in... | 15139756 |
| Endothelin receptor type B | IC50 | = | 24.1 | nM | 7.62 | Antagonist activity towards human recombinant Endothelin B receptor expressed in... | 15139756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139756 | 10.1021/jm031115r | Endothelin-1 receptor | 1 |
| 15139756 | 10.1021/jm031115r | Endothelin receptor type B | 1 |
| 15139756 | 10.1021/jm031115r | Endothelin receptor | 1 |
Data from ChEMBL 36 via Core Engine