Compound Detail
CHEMBL568358
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COc1ccc([C@@H](CCCCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL568358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOLWWPAODLKMSJ-PDDLMNHVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
656.8
MW (Da)
6.62
ALogP
8
HBA
1
HBD
100.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urotensin-2 receptor CHEMBL4921 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urotensin-2 receptor | IC50 | = | 65000.0 | nM | 4.19 | Antagonist activity at rat urotensin 2 receptor expressed in CHOK1 cells assesse... | 19731961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19731961 | 10.1021/jm900683d | Urotensin-2 receptor | 2 |
Data from ChEMBL 36 via Core Engine