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Compound Detail

CHEMBL4078268

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N[C@H]1CC[C@@H](CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078268
Phase Preclinical
Structure Type MOL
InChI Key UDLDRWWTJMCAEM-PHIMTYICSA-N
6
Targets
10
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

418.9
MW (Da)
3.67
ALogP
6
HBA
3
HBD
97.1
PSA (Ų)
0.66
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 C16H20ClFN4O2S2
MW 418.95
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.03

Activity Summary

IC50 10 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL3312
 IC50 8.92 8.415 1.2 2
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.4 7.2167 4.0 3
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 8.22 8.17 6.0 2
Unchecked
CHEMBL612545
 IC50 8.15 8.15 7.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.72 5.72 1900.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.7 4.7 20000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.08 - 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 = 1.2 nM 8.92 Inhibition of Nav1.7 in C57BL/6 rat embryonic DRG cells assessed as blockade of ... 28234467
Sodium channel protein type 9 subunit alpha IC50 = 4.0 nM 8.4 Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as red... 28234467
Sodium channel protein type 9 subunit alpha IC50 = 6.0 nM 8.22 Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as red... 28234467
Sodium channel protein type 9 subunit alpha IC50 = 6.0 nM 8.22 Inhibition of Nav1.7 in C57BL/6 mouse DRG neurons assessed as reduction in nativ... 28234467
Unchecked IC50 = 7.0 nM 8.15 Ligand Binding Assay (LBA): hNaV1.7 binding affinities were determined with a fi... -
Sodium channel protein type 9 subunit alpha IC50 = 7.5 nM 8.12 Inhibition of recombinant mouse Nav1.7 expressed in HEK293 cells assessed as red... 28234467
Sodium channel protein type 9 subunit alpha IC50 = 12.3 nM 7.91 Inhibition of rat Nav1.7 assessed as reduction in peak inward current at -70 mV ... 28234467
Sodium channel protein type 5 subunit alpha IC50 = 1900.0 nM 5.72 Inhibition of recombinant human Nav1.5 expressed in HEK293 cells assessed as red... 28234467
Sodium channel protein type 9 subunit alpha IC50 = 9400.0 nM 5.03 Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as red... 28234467
Cytochrome P450 3A4 IC50 = 20000.0 nM 4.7 Inhibition of human CYP3A4 assessed as inhibition of dealkylation 28234467

Literature References

PubMed DOI Target Context # Activities
28234467 10.1021/acs.jmedchem.6b01918 Sodium channel protein type 9 subunit alpha 8
28234467 10.1021/acs.jmedchem.6b01918 Plasma 3
28234467 10.1021/acs.jmedchem.6b01918 Mus musculus 2
28234467 10.1021/acs.jmedchem.6b01918 No relevant target 2
28234467 10.1021/acs.jmedchem.6b01918 Sodium channel protein type 5 subunit alpha 1
28234467 10.1021/acs.jmedchem.6b01918 Cytochrome P450 3A4 1
28234467 10.1021/acs.jmedchem.6b01918 Unchecked 1

Data from ChEMBL 36 via Core Engine