Compound Detail
CHEMBL5401911
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CN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1ccc(-c3ccccc3)cc1)C(=O)N(CCCCN)N=C2/C=C/c1ccc(O)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL5401911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQKYTAWPPVLSAJ-LHSXHHQOSA-N |
| Parent Compound | CHEMBL5498906 |
| Active Moiety | CHEMBL5498906 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
663.8
MW (Da)
7.93
ALogP
5
HBA
2
HBD
102.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | EC50 | 9.02 | 8.75 | 1.0 | 2 |
| Beta-arrestin-1 CHEMBL1795088 | EC50 | 6.93 | 6.93 | 117.5 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.75 | 6.49 | 177.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 0.955 | nM | 9.02 | Ex vivo modulatory effect on hUII-induced contractile activity in Sprague-Dawley... | 37800680 |
| Aorta | EC50 | = | 3.311 | nM | 8.48 | Ex vivo modulatory effect on URP-induced contractile activity in Sprague-Dawley ... | 37800680 |
| Beta-arrestin-1 | EC50 | = | 117.49 | nM | 6.93 | Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruit... | 37800680 |
| Unchecked | EC50 | = | 177.83 | nM | 6.75 | Agonist activity at RLucII-tagged Galpha-13 (unknown origin) expressed in HEK293... | 37800680 |
| Unchecked | EC50 | = | 588.84 | nM | 6.23 | Agonist activity at RLucII-tagged Galpha-i (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 | 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