Compound Detail
CHEMBL603635
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COc1cc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OCCBr)cc2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL603635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJYBLOBYXABWFX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
599.4
MW (Da)
4.61
ALogP
9
HBA
1
HBD
101.9
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL2286 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Endothelin receptor type B CHEMBL1681617 | Ki | 7.14 | 7.14 | 72.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | Ki | = | 25.0 | nM | 7.6 | Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes | 19766010 |
| Endothelin receptor type B | Ki | = | 72.0 | nM | 7.14 | Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes | 19766010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19766010 | 10.1016/j.bmc.2009.08.058 | Endothelin-1 receptor | 1 |
| 19766010 | 10.1016/j.bmc.2009.08.058 | Endothelin receptor type B | 1 |
| 19766010 | 10.1016/j.bmc.2009.08.058 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine