Compound Detail
CHEMBL440924
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CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCN(c3ccc(CC4SC(=O)NC4=O)cc3)CC2)ccc1Cl
Basic Information
| ChEMBL ID | CHEMBL440924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGCHRWVKMIDGQZ-HMTLIYDFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
553.1
MW (Da)
2.90
ALogP
8
HBA
4
HBD
127.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 6.18 | 6.18 | 660.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 660.0 | nM | 6.18 | Agonistic activity as cAMP accumulation in CHO cells expressing human beta-3-and... | 11277513 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11277513 | 10.1016/s0960-894x(01)00063-4 | Beta-3 adrenergic receptor | 2 |
| 11277513 | 10.1016/s0960-894x(01)00063-4 | Beta-2 adrenergic receptor | 1 |
| 11277513 | 10.1016/s0960-894x(01)00063-4 | Beta-1 adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine