Compound Detail
CHEMBL5417669
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COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3cc(C(=O)NCCOc4ccccc4)ccc32)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL5417669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYSHBAOMKZNXAL-LHSXHHQOSA-N |
| Parent Compound | CHEMBL5499391 |
| Active Moiety | CHEMBL5499391 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
693.9
MW (Da)
7.77
ALogP
6
HBA
2
HBD
109.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-arrestin-1 CHEMBL1795088 | EC50 | 9.31 | 9.31 | 0.5 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.34 | 7.34 | 45.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-arrestin-1 | EC50 | = | 0.4898 | nM | 9.31 | Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruit... | 37800680 |
| Unchecked | EC50 | = | 45.71 | nM | 7.34 | Agonist activity at RLucII-tagged Galpha-13 (unknown origin) expressed in HEK293... | 37800680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37800680 | 10.1021/acs.jmedchem.3c01307 | Unchecked | 4 |
| 37800680 | 10.1021/acs.jmedchem.3c01307 | Beta-arrestin-1 | 2 |
| 37800680 | 10.1021/acs.jmedchem.3c01307 | Guanine nucleotide-binding protein G(q) subunit alpha | 2 |
| 37800680 | 10.1021/acs.jmedchem.3c01307 | Aorta | 2 |
Data from ChEMBL 36 via Core Engine