Compound Detail
CHEMBL315096
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CCCN1c2ccccc2C(=O)N(CC(=O)O)c2cc(NC(=O)c3c[nH]c4ccccc34)ccc21
Basic Information
| ChEMBL ID | CHEMBL315096 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YASYIXCWWXAKAQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
5.01
ALogP
4
HBA
3
HBD
105.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL4631 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | Ki | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | Ki | = | 11000.0 | nM | 4.96 | Affinity against ET B receptor | - |
| Endothelin-1 receptor | Ki | = | 80000.0 | nM | 4.1 | Affinity against ET A receptor | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00019-P | Endothelin-1 receptor | 1 |
| - | 10.1016/0960-894X(95)00019-P | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine