Compound Detail
CHEMBL1672883
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COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOCCOCCOCCn3cc(CCCCOc4cccnc4F)nn3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL1672883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQUPMJZRSQYJQD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
886.9
MW (Da)
5.50
ALogP
17
HBA
1
HBD
182.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL2286 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Endothelin receptor type B CHEMBL1681617 | Ki | 7.43 | 7.43 | 37.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | Ki | = | 3.5 | nM | 8.46 | Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventri... | 21275367 |
| Unchecked | Ki | = | 11.0 | nM | 7.96 | Selectivity ratio of Ki for ETB receptor in CD1 Nu/Nu mouse myocardial ventricle... | 21275367 |
| Endothelin receptor type B | Ki | = | 37.0 | nM | 7.43 | Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventri... | 21275367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21275367 | 10.1021/jm101110w | Endothelin-1 receptor | 1 |
| 21275367 | 10.1021/jm101110w | Endothelin receptor type B | 1 |
| 21275367 | 10.1021/jm101110w | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine