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Compound Detail

CHEMBL4279180

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CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279180
Phase Preclinical
Structure Type MOL
InChI Key MXRDODCDBFHGBL-UHFFFAOYSA-N
10
Targets
17
Activities
1
Assay Types
4
PK Parameters
18
Publications
0
Known Names

Molecular Properties

435.9
MW (Da)
3.62
ALogP
6
HBA
1
HBD
90.3
PSA (Ų)
0.64
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 C20H22ClN3O4S
MW 435.93
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.15

Activity Summary

IC50 17 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.1 7.242 8.0 5
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 7.96 7.71 11.0 2
Unchecked
CHEMBL612545
 IC50 7.04 5.89 91.0 2
Cytochrome P450 2C8
CHEMBL3721
 IC50 6.0 6.0 1000.0 1
Sodium channel protein type 4 subunit alpha
CHEMBL2072
 IC50 5.32 5.32 4800.0 1
Cytochrome P450 2B6
CHEMBL4729
 IC50 5.01 5.01 9700.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.0 5.0 9900.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 4.8 4.8 16000.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.74 4.73 18347.0 2
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.55 4.55 28000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.001 - Homo sapiens
Fu 0.002 - Mus musculus
Fu 0.035 - Mus musculus
Fu 0.034 - 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 = 8.0 nM 8.1 Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holdi... 30576602
Sodium channel protein type 9 subunit alpha IC50 = 11.0 nM 7.96 Inhibition of Nav1.7 in mouse DRG neurons at -70 mV holding potential by patch c... 30576602
Sodium channel protein type 9 subunit alpha IC50 = 35.0 nM 7.46 Inhibition of recombinant mouse Nav1.7 expressed in HEK293 cells at -70 mV holdi... 30576602
Sodium channel protein type 9 subunit alpha IC50 = 90.0 nM 7.05 Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells at -60 mV holdin... 29541350
Sodium channel protein type 9 subunit alpha IC50 = 90.0 nM 7.05 Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... -
Sodium channel protein type 9 subunit alpha IC50 = 91.0 nM 7.04 Displacement of [3H]-labelled radioligand from human Nav1.7 expressed in HEK293 ... 29541350
Unchecked IC50 = 91.0 nM 7.04 Ligand Binding Assay (LBA): hNaV1.7 binding affinities were determined with a fi... -
Sodium channel protein type 9 subunit alpha IC50 = 108.0 nM 6.97 Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV ho... 30576602
Cytochrome P450 2C8 IC50 = 1000.0 nM 6.0 Inhibition of CYP2C8 in human liver microsomes 30576602
Sodium channel protein type 4 subunit alpha IC50 = 4800.0 nM 5.32 Inhibition of human Nav1.4 expressed in HEK293 cells after 600 secs at -60 mV ho... 30576602
Cytochrome P450 2B6 IC50 = 9700.0 nM 5.01 Inhibition of CYP2B6 in human liver microsomes 30576602
Cytochrome P450 2C9 IC50 = 9900.0 nM 5.0 Inhibition of CYP2C9 in human liver microsomes 30576602
Sodium channel protein type 2 subunit alpha IC50 = 16000.0 nM 4.8 Inhibition of human Nav1.2 expressed in HEK293 cells after 600 secs at -60 mV ho... 30576602
Sodium channel protein type 5 subunit alpha IC50 = 18347.0 nM 4.74 Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells at -40 mV holdin... 29541350
Unchecked IC50 = 18347.0 nM 4.74 Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... -
Sodium channel protein type 5 subunit alpha IC50 = 19000.0 nM 4.72 Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho... 30576602
Cytochrome P450 2C19 IC50 = 28000.0 nM 4.55 Inhibition of CYP2C19 in human liver microsomes 30576602

Literature References

PubMed DOI Target Context # Activities
30576602 10.1021/acs.jmedchem.8b01550 ADMET 23
30576602 10.1021/acs.jmedchem.8b01550 Mus musculus 10
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 9 subunit alpha 6
30576602 10.1021/acs.jmedchem.8b01550 Unchecked 5
29541350 10.1021/acsmedchemlett.8b00038 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 4 subunit alpha 1
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 3 subunit alpha 1
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 2 subunit alpha 1
30576602 10.1021/acs.jmedchem.8b01550 Nuclear receptor subfamily 1 group I member 2 1
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 5 subunit alpha 1
29541350 10.1021/acsmedchemlett.8b00038 Sodium channel protein type 5 subunit alpha 1

Data from ChEMBL 36 via Core Engine