Compound Detail
CHEMBL72295
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CCCCS(=O)(=O)NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(-c2ccno2)cc1)N(C)C(=O)c1cc(C)cc(C)c1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL72295 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFLIQLQVUMXNFU-XTEPFMGCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
596.8
MW (Da)
4.03
ALogP
7
HBA
2
HBD
138.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | Ki | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | Ki | = | 1200.0 | nM | 5.92 | Compound was tested for the binding affinity against Endothelin B receptor | 9873522 |
| Endothelin-1 receptor | Ki | = | 27000.0 | nM | 4.57 | Compound was tested for the binding affinity against Endothelin A receptor | 9873522 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873522 | 10.1016/s0960-894x(98)00388-6 | Endothelin-1 receptor | 1 |
| 9873522 | 10.1016/s0960-894x(98)00388-6 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine