Compound Detail
CHEMBL568316
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COc1ccc(C(CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL568316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOTYMLKDQAFRFK-MIJJZIGMSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
688.9
MW (Da)
5.74
ALogP
9
HBA
1
HBD
108.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.1
Ki 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urotensin-2 receptor CHEMBL3764 | Ki | 7.12 | 7.12 | 76.0 | 1 |
| Urotensin-2 receptor CHEMBL4921 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Urotensin-2 receptor CHEMBL3764 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urotensin-2 receptor | Ki | = | 76.0 | nM | 7.12 | Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells... | 19731961 |
| Urotensin-2 receptor | IC50 | = | 80.0 | nM | 7.1 | Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assesse... | 19731961 |
| Urotensin-2 receptor | IC50 | = | 250.0 | nM | 6.6 | Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inh... | 19731961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19731961 | 10.1021/jm900683d | Urotensin-2 receptor | 3 |
Data from ChEMBL 36 via Core Engine