Compound Detail
CHEMBL4216985
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CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4216985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYDFMWYCZIARRD-IUFJOMBNSA-N |
| Parent Compound | CHEMBL4299911 |
| Active Moiety | CHEMBL4299911 |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
540.1
MW (Da)
5.73
ALogP
6
HBA
2
HBD
80.3
PSA (Ų)
0.36
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.67 | 4.67 | 21600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 64.81 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 66.6 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 3.0 | % | 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 | = | 48.0 | nM | 7.32 | 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 | = | 1500.0 | nM | 5.82 | Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate... | 29037948 |
| Cytochrome P450 2D6 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... | 29037948 |
| Cytochrome P450 3A4 | IC50 | = | 21600.0 | nM | 4.67 | 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