Compound Detail
CHEMBL5423896
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Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccc(C(=O)NCc3ccccc3)cc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
Basic Information
| ChEMBL ID | CHEMBL5423896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VERCIXYLISRXKH-HRKWZSCTSA-N |
| Parent Compound | CHEMBL5499404 |
| Active Moiety | CHEMBL5499404 |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
649.8
MW (Da)
7.59
ALogP
5
HBA
3
HBD
111.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aorta CHEMBL613606 | EC50 | 8.96 | 8.415 | 1.1 | 2 |
| Guanine nucleotide-binding protein G(q) subunit alpha CHEMBL3286079 | EC50 | 8.15 | 7.96 | 7.1 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.98 | 7.98 | 10.5 | 1 |
| Beta-arrestin-1 CHEMBL1795088 | EC50 | 5.91 | 5.91 | 1230.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aorta | EC50 | = | 1.096 | nM | 8.96 | Ex vivo modulatory effect on hUII-induced contractile activity in Sprague-Dawley... | 37800680 |
| Guanine nucleotide-binding protein G(q) subunit alpha | EC50 | = | 7.079 | nM | 8.15 | Antagonist activity at hUII-activated RLucII-tagged Galpha-q (unknown origin) ex... | 37800680 |
| Unchecked | EC50 | = | 10.47 | nM | 7.98 | Agonist activity at RLucII-tagged Galpha-13 (unknown origin) expressed in HEK293... | 37800680 |
| Aorta | EC50 | = | 13.49 | nM | 7.87 | Ex vivo modulatory effect on URP-induced contractile activity in Sprague-Dawley ... | 37800680 |
| Guanine nucleotide-binding protein G(q) subunit alpha | EC50 | = | 16.98 | nM | 7.77 | Antagonist activity at URP-activated RLucII-tagged Galpha-q (unknown origin) exp... | 37800680 |
| Beta-arrestin-1 | EC50 | = | 1230.27 | nM | 5.91 | 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 | 5 |
| 37800680 | 10.1021/acs.jmedchem.3c01307 | Guanine nucleotide-binding protein G(q) subunit alpha | 4 |
| 37800680 | 10.1021/acs.jmedchem.3c01307 | Aorta | 4 |
| 37800680 | 10.1021/acs.jmedchem.3c01307 | Beta-arrestin-1 | 2 |
Data from ChEMBL 36 via Core Engine