Compound Detail
CHEMBL5422077
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Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccc(C(=O)NCCCc3ccccc3)cc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
Basic Information
| ChEMBL ID | CHEMBL5422077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRVZLDLOJJURKQ-MGXPCBRFSA-N |
| Parent Compound | CHEMBL5499494 |
| Active Moiety | CHEMBL5499494 |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
677.9
MW (Da)
8.02
ALogP
5
HBA
3
HBD
111.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | EC50 | 8.81 | 8.325 | 1.5 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.79 | 6.86 | 16.2 | 2 |
| Beta-arrestin-1 CHEMBL1795088 | EC50 | 6.07 | 6.07 | 851.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 1.549 | nM | 8.81 | Ex vivo modulatory effect on URP-induced contractile activity in Sprague-Dawley ... | 37800680 |
| Aorta | EC50 | = | 14.45 | nM | 7.84 | Ex vivo modulatory effect on hUII-induced contractile activity in Sprague-Dawley... | 37800680 |
| Unchecked | EC50 | = | 16.22 | nM | 7.79 | Agonist activity at RLucII-tagged Galpha-13 (unknown origin) expressed in HEK293... | 37800680 |
| Beta-arrestin-1 | EC50 | = | 851.14 | nM | 6.07 | Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruit... | 37800680 |
| Unchecked | EC50 | = | 1174.9 | nM | 5.93 | 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