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Compound Detail

CHEMBL4072883

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O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCCOC2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4072883
Phase Preclinical
Structure Type MOL
InChI Key CUKXCYUCHNHBBC-SNVBAGLBSA-N
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

405.9
MW (Da)
3.57
ALogP
6
HBA
2
HBD
80.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17ClFN3O3S2
MW 405.90
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.11

Activity Summary

IC50 5 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 7.47 7.37 34.0 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 7.12 6.155 76.0 2
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.11 7.11 78.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 mL.min-1.kg-1 Mus musculus
Cmax 37000.0 nM Mus musculus
F 47.0 % Mus musculus
Fu 0.023 - Mus musculus
Fu 0.1 - Mus musculus
T1/2 3.0 hr 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 = 34.0 nM 7.47 Inhibition of Nav1.7 in adult mouse DRG neurons assessed as inhibition of fast-i... 28818462
Sodium channel protein type 9 subunit alpha IC50 = 54.0 nM 7.27 Inhibition of mouse recombinant Nav1.7 inactivated state form expressed in HEK29... 28818462
Sodium channel protein type 5 subunit alpha IC50 = 76.0 nM 7.12 Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -... 28818462
Sodium channel protein type 9 subunit alpha IC50 = 78.0 nM 7.11 Inhibition of human recombinant Nav1.7 inactivated state form expressed in HEK29... 28818462
Sodium channel protein type 5 subunit alpha IC50 = 6400.0 nM 5.19 Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -... 28818462

Literature References

PubMed DOI Target Context # Activities
28818462 10.1016/j.bmc.2017.08.012 Plasma 19
28818462 10.1016/j.bmc.2017.08.012 Mus musculus 14
28818462 10.1016/j.bmc.2017.08.012 ADMET 10
28818462 10.1016/j.bmc.2017.08.012 Sodium channel protein type 9 subunit alpha 5
28818462 10.1016/j.bmc.2017.08.012 Brain 5
28818462 10.1016/j.bmc.2017.08.012 Unchecked 3
28818462 10.1016/j.bmc.2017.08.012 Sodium channel protein type 5 subunit alpha 2
28818462 10.1016/j.bmc.2017.08.012 No relevant target 2
28818462 10.1016/j.bmc.2017.08.012 Cytochrome P450 2C9 1
28818462 10.1016/j.bmc.2017.08.012 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine