Compound Detail
CHEMBL285832
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Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2Cn2ccc(C(F)(F)F)n2)c1C
Basic Information
| ChEMBL ID | CHEMBL285832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUNPAGDDNXAXMC-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
543.5
MW (Da)
5.68
ALogP
8
HBA
1
HBD
116.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | Ki | 10.7 | 10.7 | 0.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 34.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3000.0 | nM | Rattus norvegicus |
| F | 33.0 | % | Rattus norvegicus |
| T1/2 | 4.0 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | Ki | = | 0.02 | nM | 10.7 | Inhibitory activity against human endothelin A receptor expressed in CHO cells | 12502366 |
| Endothelin receptor type B | Ki | = | 1500.0 | nM | 5.82 | Inhibitory activity against human endothelin B receptor expressed in CHO cells | 12502366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12502366 | 10.1021/jm020289q | Rattus norvegicus | 5 |
| 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 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine