Compound Detail
CHEMBL2325020
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
CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)C1
Basic Information
| ChEMBL ID | CHEMBL2325020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FUEMKENJKYZACX-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
552.0
MW (Da)
5.41
ALogP
8
HBA
1
HBD
89.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 8.01 | 8.005 | 9.7 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.49 | 5.49 | 3234.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 25.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha | IC50 | = | 9.701 | nM | 8.01 | Inhibition of NaV1.7 ion channel (unknown origin) | 23177785 |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation ... | 28682065 |
| Cytochrome P450 2C9 | IC50 | = | 3234.0 | nM | 5.49 | Inhibition of CYP2C9 (unknown origin) | 28682065 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Liver | 1 |
| 28682065 | 10.1021/acs.jmedchem.7b00598 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine