Compound Detail
CHEMBL285368
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Basic Information
| ChEMBL ID | CHEMBL285368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPUJKHFCHQYTEQ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
5.29
ALogP
8
HBA
1
HBD
88.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.7
Kd 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.7 | 7.59 | 20.0 | 2 |
| Endothelin receptor, ET-A/ET-B CHEMBL2096678 | Kd | 7.0 | 7.0 | 100.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.68 | 6.32 | 210.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 20.0 | nM | 7.7 | Affinity for human endothelin A receptor expressed in Ltk cells. | - |
| Endothelin-1 receptor | IC50 | = | 33.0 | nM | 7.48 | Inhibition of ET- 1 stimulated arachidonic acid release (AAR) in cultured rabbit... | - |
| Endothelin receptor, ET-A/ET-B | Kd | = | 100.0 | nM | 7.0 | In vitro inhibition of ET-1 stimulated vasoconstriction in rabbit femoral artery... | - |
| Endothelin receptor type B | IC50 | = | 210.0 | nM | 6.68 | Inhibition of ET- 1 stimulated arachidonic acid release (AAR) in cultured rabbit... | - |
| Endothelin receptor type B | IC50 | = | 1100.0 | nM | 5.96 | Affinity for human endothelin B receptor expressed in CHO-K1 cells. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00232-6 | Endothelin-1 receptor | 2 |
| - | 10.1016/0960-894X(96)00232-6 | Endothelin receptor type B | 2 |
| - | 10.1016/0960-894X(96)00232-6 | Endothelin receptor, ET-A/ET-B | 1 |
Data from ChEMBL 36 via Core Engine