Compound Detail
CHEMBL300547
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Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL300547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLRRDGMHNRQGQM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
530.0
MW (Da)
5.60
ALogP
7
HBA
2
HBD
118.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.41 | 9.41 | 0.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 141460.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 63053.03 | nM | Rattus norvegicus |
| T1/2 | 3.95 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.39 | nM | 9.41 | Displacement of [125I]ET-1 from Endothelin A receptor | 15055997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15055997 | 10.1021/jm030528p | Rattus norvegicus | 3 |
| 15055997 | 10.1021/jm030528p | Endothelin-1 receptor | 2 |
Data from ChEMBL 36 via Core Engine