Compound Detail
CHEMBL417325
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CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(C(=O)N4CCC[C@H]4C(=O)O)cc3)CC2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL417325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSTMRGCDBFOIHC-UPVQGACJSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
1.74
ALogP
8
HBA
5
HBD
159.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.01 | 7.01 | 98.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 20.0 | nM | 7.7 | Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta... | 11311069 |
| Beta-3 adrenergic receptor | EC50 | = | 98.0 | nM | 7.01 | In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the h... | 11311069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11311069 | 10.1021/jm000544b | Beta-3 adrenergic receptor | 1 |
| 11311069 | 10.1021/jm000544b | Beta-2 adrenergic receptor | 1 |
| 11311069 | 10.1021/jm000544b | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine