Compound Detail
CHEMBL29775
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CC(=O)N(Cc1cc(-c2ncco2)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL29775 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXDROKHYBYCLBZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
5.17
ALogP
7
HBA
1
HBD
118.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Endothelin receptor type B CHEMBL1785 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | Ki | = | 0.4 | nM | 9.4 | Inhibitory activity against human endothelin A receptor expressed in CHO cells | 12502366 |
| Endothelin receptor type B | Ki | = | 1700.0 | nM | 5.77 | Inhibitory activity against human endothelin B receptor expressed in CHO cells | 12502366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12502366 | 10.1021/jm020289q | Endothelin-1 receptor | 1 |
| 12502366 | 10.1021/jm020289q | Oryctolagus cuniculus | 1 |
| 12502366 | 10.1021/jm020289q | Endothelin receptor type B | 1 |
| 12502366 | 10.1021/jm020289q | Homo sapiens | 1 |
| 12502366 | 10.1021/jm020289q | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine