Compound Detail
CHEMBL298725
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COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1F.[Na+]
Basic Information
| ChEMBL ID | CHEMBL298725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSGMPVJSBAIOBP-IJVOEZGUSA-M |
| Parent Compound | CHEMBL1206706 |
| Active Moiety | CHEMBL1206706 |
4
Targets
4
Activities
2
Assay Types
21
PK Parameters
5
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
4.83
ALogP
9
HBA
1
HBD
117.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.49
Kd 2 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 10.49 | 10.49 | 0.0 | 1 |
| Rattus norvegicus CHEMBL376 | Kd | 9.5 | 9.5 | 0.3 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Oryctolagus cuniculus CHEMBL374 | Kd | 6.0 | 6.0 | 1000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2500.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 15400.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1630.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 21300.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3300.0 | ng.hr.mL-1 | Cercopithecidae |
| AUC | 4260.0 | ng.hr.mL-1 | Cercopithecidae |
| CL | 6.667 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.667 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.kg-1 | Cercopithecidae |
| Cmax | 1875.41 | nM | Rattus norvegicus |
| Cmax | 5867.61 | nM | Rattus norvegicus |
| Cmax | 7111.69 | nM | Cercopithecidae |
| F | -30.0 | % | Rattus norvegicus |
| F | -70.0 | % | Rattus norvegicus |
| F | -65.0 | % | Cercopithecidae |
| T1/2 | 1.6 | hr | Rattus norvegicus |
| T1/2 | 1.7 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Cercopithecidae |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Cercopithecidae |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.032 | nM | 10.49 | In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes En... | 9873432 |
| Rattus norvegicus | Kd | = | 0.3162 | nM | 9.5 | Compound was evaluated for the functional assay performed by obtaining ET-1 conc... | 9873432 |
| Endothelin receptor type B | IC50 | = | 160.0 | nM | 6.8 | In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner ... | 9873432 |
| Oryctolagus cuniculus | Kd | = | 1000.0 | nM | 6.0 | Compound was evaluated for the functional assay performed by obtaining ET-1 conc... | 9873432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873432 | 10.1016/s0960-894x(98)00301-1 | Rattus norvegicus | 35 |
| 9873432 | 10.1016/s0960-894x(98)00301-1 | ADMET | 8 |
| 9873432 | 10.1016/s0960-894x(98)00301-1 | Endothelin-1 receptor | 1 |
| 9873432 | 10.1016/s0960-894x(98)00301-1 | Endothelin receptor type B | 1 |
| 9873432 | 10.1016/s0960-894x(98)00301-1 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine