Compound Detail
CHEMBL274489
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Cc1onc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncco3)cc2N(C)C(=O)CC(C)(C)C)c1C
Basic Information
| ChEMBL ID | CHEMBL274489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXFKGEZDVMCYEO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
14
PK Parameters
6
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
5.81
ALogP
7
HBA
1
HBD
118.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | Ki | 11.0 | 11.0 | 0.0 | 2 |
| Endothelin receptor type B CHEMBL1785 | Ki | 6.09 | 6.09 | 810.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 84143.43 | ng.hr.mL-1 | Simiiformes |
| AUC | 21689.15 | ng.hr.mL-1 | Simiiformes |
| CL | 5.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.7 | mL.min-1.kg-1 | - |
| Cmax | 28000.0 | nM | Rattus norvegicus |
| Cmax | 16100.0 | nM | Simiiformes |
| F | 100.0 | % | Rattus norvegicus |
| F | 26.0 | % | Primates |
| MRT | 1.6 | hr | Simiiformes |
| T1/2 | 3.4 | hr | Rattus norvegicus |
| T1/2 | 14.0 | hr | Simiiformes |
| T1/2 | 17.0 | hr | Simiiformes |
| Tmax | 0.4 | hr | Rattus norvegicus |
| Tmax | 1.2 | hr | Simiiformes |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | Ki | = | 0.01 | nM | 11.0 | Inhibitory activity against human endothelin A receptor expressed in CHO cells | 12502366 |
| Endothelin-1 receptor | Ki | = | 0.01 | nM | 11.0 | Antagonist activity at human ETA receptor expressed in CHO cells assessed as inh... | 36058089 |
| Endothelin receptor type B | Ki | = | 810.0 | nM | 6.09 | Inhibitory activity against human endothelin B receptor expressed in CHO cells | 12502366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12502366 | 10.1021/jm020289q | ADMET | 11 |
| 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 |
| 36058089 | 10.1016/j.ejmech.2022.114700 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine