Compound Detail
CHEMBL4212007
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
CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4212007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEXCIAKIMAWIDV-IUFJOMBNSA-N |
| Parent Compound | CHEMBL4301129 |
| Active Moiety | CHEMBL4301129 |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
539.1
MW (Da)
5.76
ALogP
6
HBA
3
HBD
83.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.85 | 4.85 | 14100.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.78 | 4.78 | 16500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 156.33 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 27.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 14.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potentia... | 29037948 |
| Cytochrome P450 2C9 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate pre... | 29037948 |
| Cytochrome P450 2C19 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate... | 29037948 |
| Cytochrome P450 2D6 | IC50 | = | 14100.0 | nM | 4.85 | Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... | 29037948 |
| Cytochrome P450 3A4 | IC50 | = | 16500.0 | nM | 4.78 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate prei... | 29037948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29037948 | 10.1016/j.bmcl.2017.10.010 | Rattus norvegicus | 4 |
| 29037948 | 10.1016/j.bmcl.2017.10.010 | Sodium channel protein type 9 subunit alpha | 1 |
| 29037948 | 10.1016/j.bmcl.2017.10.010 | Cytochrome P450 1A2 | 1 |
| 29037948 | 10.1016/j.bmcl.2017.10.010 | Cytochrome P450 2C9 | 1 |
| 29037948 | 10.1016/j.bmcl.2017.10.010 | Cytochrome P450 2C19 | 1 |
| 29037948 | 10.1016/j.bmcl.2017.10.010 | Cytochrome P450 2D6 | 1 |
| 29037948 | 10.1016/j.bmcl.2017.10.010 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine