Compound Detail
CHEMBL12945
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O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL12945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLCLMDDEANIVDC-IBGZPJMESA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
511.4
MW (Da)
4.07
ALogP
6
HBA
4
HBD
107.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.24
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 7.24 | 7.24 | 58.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 58.0 | nM | 7.24 | Agonist activity against cloned human beta-3 adrenergic receptor | 9871716 |
| Beta-2 adrenergic receptor | IC50 | = | 3000.0 | nM | 5.52 | Binding affinity against cloned human beta-2 adrenergic receptor from CHO cells ... | 9871716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871716 | 10.1016/s0960-894x(98)00169-3 | Beta-3 adrenergic receptor | 2 |
| 9871716 | 10.1016/s0960-894x(98)00169-3 | Beta-1 adrenergic receptor | 2 |
| 9871716 | 10.1016/s0960-894x(98)00169-3 | Beta-2 adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine