Compound Detail
CHEMBL368989
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CCCCNC(=O)OCC#CCOc1nc(N2CCOCC2)nc(NS(=O)(=O)c2ccc(C)cn2)c1Oc1ccccc1OC
Basic Information
| ChEMBL ID | CHEMBL368989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBNKZYKCCCSKLB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
640.7
MW (Da)
3.53
ALogP
12
HBA
2
HBD
163.3
PSA (Ų)
0.21
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 6.71 | 6.71 | 196.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.68 | 6.68 | 207.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 196.0 | nM | 6.71 | In vitro inhibitory concentration required against [125I]ET1 binding to membrane... | 12617929 |
| Endothelin receptor type B | IC50 | = | 207.0 | nM | 6.68 | In vitro inhibitory concentration required against [125I]ET1 binding to membrane... | 12617929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12617929 | 10.1016/s0960-894x(02)01084-3 | Endothelin-1 receptor | 1 |
| 12617929 | 10.1016/s0960-894x(02)01084-3 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine