Compound Detail
CHEMBL29972
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Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2CN2CCC(C)(C)C2=O)c1C
Basic Information
| ChEMBL ID | CHEMBL29972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPBBDUYWSIZCNR-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
5.17
ALogP
7
HBA
1
HBD
118.5
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | Ki | 6.57 | 6.57 | 270.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 28.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 280.0 | nM | Rattus norvegicus |
| F | 21.0 | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| Tmax | 0.44 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | Ki | = | 270.0 | nM | 6.57 | 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 | No relevant target | 1 |
| 12502366 | 10.1021/jm020289q | ADMET | 1 |
Data from ChEMBL 36 via Core Engine