Compound Detail
CHEMBL338216
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O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3cc(F)c(F)c(F)c3)cs2)cc1
Basic Information
| ChEMBL ID | CHEMBL338216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUXRZMJBOMYGHS-NDEPHWFRSA-N |
3
Targets
3
Activities
2
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
610.7
MW (Da)
5.96
ALogP
7
HBA
3
HBD
104.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.7
EC50 1 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.2 | 8.2 | 6.3 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2466.67 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2233.33 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 20.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 27.0 | % | Canis lupus familiaris |
| T1/2 | 8.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-3 adrenergic receptor | EC50 | = | 6.3 | nM | 8.2 | In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) ce... | 11052788 |
| Beta-1 adrenergic receptor | IC50 | = | 2000.0 | nM | 5.7 | Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing t... | 11052788 |
| Beta-2 adrenergic receptor | IC50 | = | 5000.0 | nM | 5.3 | Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing t... | 11052788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11052788 | 10.1021/jm000286i | Canis familiaris | 6 |
| 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