Compound Detail
CHEMBL4579445
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COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)cc(C(=O)N2CCN(C)CC2)cc1OCCOC(=O)Nc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL4579445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKCAKABSOVLWHG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
704.8
MW (Da)
5.22
ALogP
11
HBA
2
HBD
161.5
PSA (Ų)
0.18
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 10.0 | nM | 8.0 | Displacement of 125I-ET1 from human placenta cell membrane ETA receptor expresse... | 27321813 |
| Endothelin receptor type B | IC50 | = | 440.0 | nM | 6.36 | Displacement of radioligand from ETB receptor in human placenta cell membranes | 27321813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin receptor type B | 1 |
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine