Compound Detail
CHEMBL331744
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O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
Basic Information
| ChEMBL ID | CHEMBL331744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRGWQUSTRJHRQE-LJAQVGFWSA-N |
3
Targets
6
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
640.7
MW (Da)
6.44
ALogP
8
HBA
3
HBD
113.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.37
IC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.37 | 8.37 | 4.3 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3533.33 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 6283.33 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 14.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 53.0 | % | Canis lupus familiaris |
| F | 7.0 | % | Rattus norvegicus |
| T1/2 | 10.3 | 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 | = | 4.3 | nM | 8.37 | In vitro functional efficacy as increased cAMP in chinese hamster ovary (CHO) ce... | 11052788 |
| Beta-3 adrenergic receptor | IC50 | = | 30.0 | nM | 7.52 | Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing t... | 11052788 |
| Beta-2 adrenergic receptor | IC50 | = | 1200.0 | nM | 5.92 | Binding affinity was evaluated on chinese hamster ovary (CHO) cells expressing t... | 11052788 |
| Beta-2 adrenergic receptor | EC50 | = | 1400.0 | nM | 5.85 | In vitro functional efficacy in stimulating increase in cAMP in chinese hamster ... | 11052788 |
| Beta-1 adrenergic receptor | EC50 | = | 2700.0 | nM | 5.57 | In vitro functional efficacy in stimulating increase in cAMP in chinese hamster ... | 11052788 |
| Beta-1 adrenergic receptor | IC50 | = | 8400.0 | nM | 5.08 | 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 | 3 |
| 11052788 | 10.1021/jm000286i | Beta-1 adrenergic receptor | 3 |
| 11052788 | 10.1021/jm000286i | Beta-2 adrenergic receptor | 3 |
| 11052788 | 10.1021/jm000286i | Rattus norvegicus | 1 |
| 11052788 | 10.1021/jm000286i | Monkey | 1 |
Data from ChEMBL 36 via Core Engine