Compound Detail
CHEMBL111201
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
Basic Information
| ChEMBL ID | CHEMBL111201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSOUIIHPMJCUNI-LJAQVGFWSA-N |
12
Targets
25
Activities
2
Assay Types
30
PK Parameters
20
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 13 meas. best 7.34
EC50 12 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-3 adrenergic receptor CHEMBL3124732 | EC50 | 9.37 | 8.57 | 0.4 | 2 |
| Beta-3 adrenergic receptor CHEMBL246 | EC50 | 8.7 | 8.4533 | 2.0 | 6 |
| Beta-3 adrenergic receptor CHEMBL4400 | EC50 | 7.6 | 7.6 | 25.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL246 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | IC50 | 6.17 | 5.8167 | 670.0 | 3 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 6.0 | 5.76 | 1000.0 | 3 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL1940 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Beta-3 adrenergic receptor CHEMBL4031 | EC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | EC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1933.33 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2266.67 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 0.07 | microM.hr/mg/kg | Rattus norvegicus |
| AUC | 0.64 | microM.hr/mg/kg | Canis lupus familiaris |
| AUC | 0.04 | microM.hr/mg/kg | Macaca mulatta |
| CL | 26.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 62.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 19.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 62.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 19.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 62.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 20.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 19.0 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 3100.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1000.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 950.0 | mL.min-1.kg-1 | Macaca mulatta |
| F | 38.0 | % | Canis lupus familiaris |
| F | 17.0 | % | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| F | 27.0 | % | Canis lupus familiaris |
| F | 4.0 | % | Macaca mulatta |
| F | 17.0 | % | Rattus norvegicus |
| F | 27.0 | % | Canis lupus familiaris |
| F | 4.0 | % | Macaca mulatta |
| F | 27.0 | % | Canis lupus familiaris |
| F | 17.0 | % | Rattus norvegicus |
| F | 4.0 | % | Macaca mulatta |
| F | 17.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine