Compound Detail
CHEMBL2325619
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
Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
Basic Information
| ChEMBL ID | CHEMBL2325619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQSUNLAAABNZKE-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
15
PK Parameters
12
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
4.72
ALogP
8
HBA
2
HBD
133.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 8.7 | 8.66 | 2.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.43 | 6.43 | 372.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.13 | 6.13 | 737.0 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 4.96 | 4.96 | 11102.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 26.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 28.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 29.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 9.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 40.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 9325.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5435.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 7.897 | nM | Rattus norvegicus |
| F | 5.0 | % | Rattus norvegicus |
| Fu | 0.0015 | - | Homo sapiens |
| Fu | 0.0043 | - | Rattus norvegicus |
| Fu | 0.0039 | - | Canis lupus familiaris |
| T1/2 | 5.1 | hr | Rattus norvegicus |
| T1/2 | 1.2 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation ... | 28682065 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 2.4 | nM | 8.62 | Inhibition of NaV1.7 ion channel (unknown origin) | 23177785 |
| Cytochrome P450 2C9 | IC50 | = | 372.0 | nM | 6.43 | Inhibition of CYP2C9 (unknown origin) | 28682065 |
| Cytochrome P450 3A4 | IC50 | = | 737.0 | nM | 6.13 | Inhibition of CYP3A4 (unknown origin) | 28682065 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 11102.0 | nM | 4.96 | Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation ... | 28682065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Rattus norvegicus | 7 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Canis familiaris | 4 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Liver | 3 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | No relevant target | 3 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Unchecked | 3 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Plasma | 3 |
| 23177785 | 10.1016/j.bmcl.2012.10.102 | Sodium channel protein type 9 subunit alpha | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Sodium channel protein type 5 subunit alpha | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Sodium channel protein type 9 subunit alpha | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Cytochrome P450 3A4 | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | Cytochrome P450 2C9 | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | MDCKII-LE | 1 |
Data from ChEMBL 36 via Core Engine