Compound Detail
CHEMBL4217988
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N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNCCC2CCNCC2)c1
Basic Information
| ChEMBL ID | CHEMBL4217988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSPHMGORSRQULF-UHFFFAOYSA-N |
23
Targets
39
Activities
3
Assay Types
29
PK Parameters
20
Publications
0
Known Names
Molecular Properties
719.8
MW (Da)
7.23
ALogP
10
HBA
3
HBD
141.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 32 meas. best 11.0
Ki 6 meas. best 7.37
EC50 1 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 7 subunit alpha CHEMBL3585 | IC50 | 11.0 | 11.0 | 0.0 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 11.0 | 10.76 | 0.0 | 2 |
| Sodium channel protein type 2 subunit alpha CHEMBL4187 | IC50 | 8.6 | 8.56 | 2.5 | 2 |
| Sodium channel protein type 8 subunit alpha CHEMBL2752 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Sodium channel protein type 8 subunit alpha CHEMBL5202 | IC50 | 8.26 | 8.25 | 5.5 | 2 |
| Unchecked CHEMBL612545 | Ki | 7.37 | 6.375 | 43.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.32 | 6.3 | 48.0 | 2 |
| High affinity choline transporter 1 CHEMBL4507 | Ki | 7.17 | 7.17 | 68.0 | 1 |
| Sodium channel protein type 9 subunit alpha CHEMBL3312 | IC50 | 7.12 | 7.12 | 75.0 | 2 |
| High affinity choline transporter 1 CHEMBL4507 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Sodium channel protein type 1 subunit alpha CHEMBL1845 | IC50 | 6.51 | 6.51 | 309.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.96 | 5.96 | 1091.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.94 | 5.94 | 1150.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | EC50 | 5.84 | 5.84 | 1430.0 | 1 |
| Sodium channel protein type 4 subunit alpha CHEMBL2072 | IC50 | 5.84 | 5.83 | 1451.0 | 2 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 5.7 | 5.39 | 2000.0 | 3 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.67 | 5.67 | 2120.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.5 | 5.5 | 3160.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.44 | 5.44 | 3650.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.43 | 5.43 | 3750.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.4 | 5.4 | 4010.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.37 | 5.37 | 4250.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.21 | 5.21 | 6170.0 | 1 |
| Sodium channel protein type 3 subunit alpha CHEMBL5163 | IC50 | 5.19 | 5.19 | 6400.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.05 | 5.05 | 8830.0 | 1 |
| Sodium channel protein type 10 subunit alpha CHEMBL5451 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 14.1 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 18.1 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 36.5 | mL.min-1.kg-1 | Mus musculus |
| CL | 12989.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 67.2 | mL.min-1.kg-1 | Mus musculus |
| CL | 83.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 30218.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 178.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 59.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 44.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.0322 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 17.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 4759.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 39.8 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 0.0012 | mL.min-1.kg-1 | Canis lupus familiaris |
| Fu | 0.00497 | - | Homo sapiens |
| Fu | 0.00275 | - | Rattus norvegicus |
| Fu | 0.00374 | - | Canis lupus familiaris |
| Fu | 0.00281 | - | Mus musculus |
| Fu | - | - | Mus musculus |
| Fu | 0.002 | - | Rattus norvegicus |
| Fu | 0.003 | - | Canis lupus familiaris |
| Fu | 0.001 | - | Macaca mulatta |
| Fu | 0.00281 | - | Mus musculus |
| T1/2 | 0.66 | hr | Mus musculus |
| T1/2 | 0.21 | hr | Rattus norvegicus |
| T1/2 | 0.057 | hr | Canis lupus familiaris |
| T1/2 | 5.9 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine