Compound Detail
CHEMBL338794
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O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
Basic Information
| ChEMBL ID | CHEMBL338794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXQITGQLJXJUBG-LJAQVGFWSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
624.7
MW (Da)
6.56
ALogP
7
HBA
3
HBD
104.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.01
EC50 1 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.16 | 8.16 | 6.9 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 6.9 | nM | 8.16 | In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) ce... | 11052788 |
| Beta-2 adrenergic receptor | IC50 | = | 980.0 | nM | 6.01 | Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing t... | 11052788 |
| Beta-1 adrenergic receptor | IC50 | = | 1800.0 | nM | 5.75 | Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing t... | 11052788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11052788 | 10.1021/jm000286i | Beta-3 adrenergic receptor | 2 |
| 11052788 | 10.1021/jm000286i | Beta-1 adrenergic receptor | 2 |
| 11052788 | 10.1021/jm000286i | Beta-2 adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine