Compound Detail
CHEMBL5396036
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COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3cc(C(=O)NCCCc4ccccc4)ccc32)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL5396036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZKQSEIQCRNCND-PQAWYCKWSA-N |
| Parent Compound | CHEMBL5498561 |
| Active Moiety | CHEMBL5498561 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
691.9
MW (Da)
8.32
ALogP
5
HBA
2
HBD
100.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | EC50 | 9.13 | 8.78 | 0.7 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.68 | 7.68 | 20.9 | 1 |
| Beta-arrestin-1 CHEMBL1795088 | EC50 | 5.92 | 5.92 | 1202.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 0.7413 | nM | 9.13 | Ex vivo modulatory effect on hUII-induced contractile activity in Sprague-Dawley... | 37800680 |
| Aorta | EC50 | = | 3.715 | nM | 8.43 | Ex vivo modulatory effect on URP-induced contractile activity in Sprague-Dawley ... | 37800680 |
| Unchecked | EC50 | = | 20.89 | nM | 7.68 | Agonist activity at RLucII-tagged Galpha-13 (unknown origin) expressed in HEK293... | 37800680 |
| Beta-arrestin-1 | EC50 | = | 1202.26 | nM | 5.92 | Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruit... | 37800680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37800680 | 10.1021/acs.jmedchem.3c01307 | Unchecked | 4 |
| 37800680 | 10.1021/acs.jmedchem.3c01307 | Aorta | 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 |
Data from ChEMBL 36 via Core Engine