Compound Detail
CHEMBL522770
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COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(O[C@@H]3CCN(C)C3)c2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL522770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPOWQJYAMDEAFF-CYBMUJFWSA-N |
2
Targets
6
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names
Molecular Properties
539.4
MW (Da)
4.37
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.56
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.22
Ki 2 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urotensin-2 receptor CHEMBL3764 | Ki | 8.27 | 8.185 | 5.4 | 2 |
| Urotensin-2 receptor CHEMBL3764 | IC50 | 8.22 | 8.0567 | 6.0 | 3 |
| Urotensin-2 receptor CHEMBL4921 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 10.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urotensin-2 receptor | Ki | = | 5.4 | nM | 8.27 | Binding affinity to urotensin-2 receptor | 19374402 |
| Urotensin-2 receptor | IC50 | = | 6.0 | nM | 8.22 | Displacement of [125I]-U2 from human recombinant urotensin2 receptor expressed i... | 23453841 |
| Urotensin-2 receptor | IC50 | = | 8.0 | nM | 8.1 | Antagonist activity at urotensin 2 receptor in human RMS13 cells assessed as inh... | 19731961 |
| Urotensin-2 receptor | Ki | = | 8.0 | nM | 8.1 | Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells... | 19731961 |
| Urotensin-2 receptor | IC50 | = | 14.0 | nM | 7.85 | Antagonist activity at recombinant human urotensin2 receptor expressed in CHO ce... | 23453841 |
| Urotensin-2 receptor | IC50 | = | 34.0 | nM | 7.47 | Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assesse... | 19731961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303300 | U2OS | 304 |
| - | 10.6019/CHEMBL5303300 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5303300 | Fibroblast | 304 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 8 |
| - | 10.6019/CHEMBL5058564 | U2OS | 5 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 4 |
| 19731961 | 10.1021/jm900683d | Urotensin-2 receptor | 3 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 2 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 2 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 2 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 2 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 2 |
| 23453841 | 10.1016/j.bmcl.2013.01.105 | Urotensin-2 receptor | 2 |
| 19731961 | 10.1021/jm900683d | Rattus norvegicus | 2 |
Data from ChEMBL 36 via Core Engine