Compound Detail
CHEMBL48907
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COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL48907 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COKFAUSKNMGISZ-BMGIYVBOSA-M |
| Parent Compound | CHEMBL1205068 |
| Active Moiety | CHEMBL1205068 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
4.69
ALogP
9
HBA
1
HBD
117.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.5
IC50 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Endothelin-1 receptor CHEMBL252 | Kd | 8.5 | 8.5 | 3.2 | 1 |
| Rattus norvegicus CHEMBL376 | Kd | 8.5 | 8.5 | 3.2 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| Oryctolagus cuniculus CHEMBL374 | Kd | 6.1 | 6.1 | 794.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.3 | nM | 9.52 | In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes En... | 9873432 |
| Endothelin-1 receptor | Kd | = | 3.162 | nM | 8.5 | pA2 value towards endothelin receptor A was determined as functional ETA antagon... | 9871621 |
| Rattus norvegicus | Kd | = | 3.162 | nM | 8.5 | Compound was evaluated for the functional assay performed by obtaining ET-1 conc... | 9873432 |
| Endothelin receptor type B | IC50 | = | 340.0 | nM | 6.47 | In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner ... | 9873432 |
| Oryctolagus cuniculus | Kd | = | 794.33 | nM | 6.1 | Compound was evaluated for the functional assay performed by obtaining ET-1 conc... | 9873432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871621 | 10.1016/s0960-894x(97)10151-2 | Endothelin-1 receptor | 1 |
| 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 | Rattus norvegicus | 1 |
| 9873432 | 10.1016/s0960-894x(98)00301-1 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine