Compound Detail
CHEMBL572138
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COc1ccc(CN2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL572138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVYISGJLURJDNX-HXUWFJFHSA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
4.38
ALogP
6
HBA
0
HBD
62.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.08
Ki 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urotensin-2 receptor CHEMBL4921 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| Urotensin-2 receptor CHEMBL3764 | Ki | 6.24 | 6.24 | 570.0 | 1 |
| Urotensin-2 receptor CHEMBL3764 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 33.0 | % | Rattus norvegicus |
| T1/2 | 0.4833 | hr | Homo sapiens |
| T1/2 | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urotensin-2 receptor | IC50 | = | 84.0 | nM | 7.08 | Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assesse... | 19731961 |
| Urotensin-2 receptor | Ki | = | 570.0 | nM | 6.24 | Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells... | 19731961 |
| Urotensin-2 receptor | IC50 | = | 1900.0 | nM | 5.72 | 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 |
| 19731961 | 10.1021/jm900683d | Rattus norvegicus | 2 |
| 19731961 | 10.1021/jm900683d | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine