Compound Detail
CHEMBL568123
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CCN1CCN(c2cccc3c2CN([C@H](CCCNCc2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
Basic Information
| ChEMBL ID | CHEMBL568123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMPBLSGROAKOMM-HHHXNRCGSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
548.8
MW (Da)
5.17
ALogP
7
HBA
1
HBD
57.3
PSA (Ų)
0.32
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Ki 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urotensin-2 receptor CHEMBL4921 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Urotensin-2 receptor CHEMBL3764 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Urotensin-2 receptor CHEMBL3764 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urotensin-2 receptor | IC50 | = | 6.0 | nM | 8.22 | Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assesse... | 19731961 |
| Urotensin-2 receptor | Ki | = | 18.0 | nM | 7.75 | Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells... | 19731961 |
| Urotensin-2 receptor | IC50 | = | 59.0 | nM | 7.23 | 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