Compound Detail
CHEMBL3325537
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CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](COc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
Basic Information
| ChEMBL ID | CHEMBL3325537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDZNFFGWKHAEMM-GDBMZVCRSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
515.0
MW (Da)
4.38
ALogP
7
HBA
1
HBD
84.4
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 6.06 | 6.06 | 880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium channel protein type 9 subunit alpha | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human Nav1.7 expressed in HEK cells assessed as reduction in sodiu... | 25176194 |
| Unchecked | IC50 | = | 4.8 | nM | 8.32 | Electrophysiological Assay : The following patch voltage clamp electrophysiology... | - |
| Cytochrome P450 3A4 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of CYP3A4 (unknown origin) using midazolam substrate | 25176194 |
| Cytochrome P450 2D6 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of CYP2D6 (unknown origin) using bufuralol substrate | 25176194 |
| Cytochrome P450 2C9 | IC50 | = | 880.0 | nM | 6.06 | Inhibition of CYP2C9 (unknown origin) using diclofenac substrate | 25176194 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25176194 | 10.1016/j.bmcl.2014.08.017 | Sodium channel protein type 9 subunit alpha | 1 |
| 25176194 | 10.1016/j.bmcl.2014.08.017 | Sodium channel protein type 5 subunit alpha | 1 |
| 25176194 | 10.1016/j.bmcl.2014.08.017 | Cytochrome P450 3A4 | 1 |
| 25176194 | 10.1016/j.bmcl.2014.08.017 | Cytochrome P450 2D6 | 1 |
| 25176194 | 10.1016/j.bmcl.2014.08.017 | Cytochrome P450 2C9 | 1 |
| 25176194 | 10.1016/j.bmcl.2014.08.017 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine