Compound Detail
CHEMBL421193
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O=C([O-])C1(C(=O)[O-])Oc2cc3c(cc2O1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CCC3.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL421193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNXPJMGBSBGERP-SZKOKKDDSA-L |
| Parent Compound | CHEMBL1207626 |
| Active Moiety | CHEMBL1207626 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
447.9
MW (Da)
2.55
ALogP
6
HBA
4
HBD
125.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL4031 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | IC50 | = | 6.0 | nM | 8.22 | Agonistic activity against Beta-3 adrenergic receptor in rat colon | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00483-A | Beta-3 adrenergic receptor | 1 |
| - | 10.1016/0960-894X(95)00483-A | Beta-2 adrenergic receptor | 1 |
| - | 10.1016/0960-894X(95)00483-A | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine