Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4524193

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
Cn1nc(-c2ccc(C(F)(F)F)cc2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4524193
Phase Preclinical
Structure Type MOL
InChI Key VQSVXNBRYCHOIV-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
3.62
ALogP
5
HBA
1
HBD
81.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15F4N3O3S
MW 441.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.55

Activity Summary

IC50 3 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.89 7.785 13.0 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.19 5.19 6400.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu - - Homo sapiens
Fu 0.008 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 13.0 nM 7.89 Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV ho... 30576602
Sodium channel protein type 9 subunit alpha IC50 = 21.0 nM 7.68 Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holdi... 30576602
Sodium channel protein type 5 subunit alpha IC50 = 6400.0 nM 5.19 Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho... 30576602

Literature References

PubMed DOI Target Context # Activities
30576602 10.1021/acs.jmedchem.8b01550 ADMET 8
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 9 subunit alpha 2
30576602 10.1021/acs.jmedchem.8b01550 No relevant target 2
30576602 10.1021/acs.jmedchem.8b01550 Cytochrome P450 2B6 2
30576602 10.1021/acs.jmedchem.8b01550 Cytochrome P450 2C8 2
30576602 10.1021/acs.jmedchem.8b01550 Cytochrome P450 2C9 2
30576602 10.1021/acs.jmedchem.8b01550 Cytochrome P450 2C19 2
30576602 10.1021/acs.jmedchem.8b01550 Cytochrome P450 2D6 2
30576602 10.1021/acs.jmedchem.8b01550 Cytochrome P450 3A4 2
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 5 subunit alpha 1

Data from ChEMBL 36 via Core Engine