Compound Detail
CHEMBL4640506
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Cc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)ccc32)cn1
Basic Information
| ChEMBL ID | CHEMBL4640506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVCBYEXPONMHTH-OAQYLSRUSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
5.58
ALogP
6
HBA
1
HBD
94.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.1 | 7.03 | 8.0 | 2 |
| Sodium channel protein type 9 subunit alpha CHEMBL4296 | IC50 | 8.06 | 8.06 | 8.7 | 1 |
| Sodium channel protein type 5 subunit alpha CHEMBL1980 | IC50 | 5.96 | 5.96 | 1103.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8.0 | nM | 8.1 | Rubidium efflux assay: HEK-293 cells overexpressing the channel of interest were... | - |
| Sodium channel protein type 9 subunit alpha | IC50 | = | 8.7 | nM | 8.06 | Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as redu... | 32368909 |
| Sodium channel protein type 5 subunit alpha | IC50 | = | 1103.0 | nM | 5.96 | Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells assessed as redu... | 32368909 |
| Unchecked | IC50 | = | 1103.0 | nM | 5.96 | Rubidium efflux assay: HEK-293 cells overexpressing the channel of interest were... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32368909 | 10.1021/acs.jmedchem.0c00361 | No relevant target | 2 |
| 32368909 | 10.1021/acs.jmedchem.0c00361 | Cytochrome P450 3A4 | 2 |
| 32368909 | 10.1021/acs.jmedchem.0c00361 | Cytochrome P450 2C9 | 2 |
| 32368909 | 10.1021/acs.jmedchem.0c00361 | Sodium channel protein type 9 subunit alpha | 1 |
| 32368909 | 10.1021/acs.jmedchem.0c00361 | Sodium channel protein type 5 subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine