Compound Detail
CHEMBL80342
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Basic Information
| ChEMBL ID | CHEMBL80342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPXMBZCQSUMHQH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
438.1
MW (Da)
4.26
ALogP
4
HBA
1
HBD
72.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 110.0 | nM | 6.96 | Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) ce... | - |
| Endothelin receptor type B | IC50 | = | 6600.0 | nM | 5.18 | Binding affinity against human Endothelin B receptor in transfected COS 7 cell m... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00441-6 | Endothelin-1 receptor | 1 |
| - | 10.1016/0960-894X(96)00441-6 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine