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Compound Detail

CHEMBL4283748

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Cn1cc(-c2cnc(OCC3CC3)c(Cl)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4283748
Phase Preclinical
Structure Type MOL
InChI Key KYKNUVNUVQMZFY-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

460.0
MW (Da)
3.90
ALogP
6
HBA
1
HBD
90.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22ClN3O4S
MW 459.96
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.24

Activity Summary

IC50 8 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.57 7.216 27.0 5
Unchecked
CHEMBL612545
 IC50 7.28 6.05 52.0 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.82 4.82 15105.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.001 - Homo sapiens
Fu 0.002 - 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 = 27.0 nM 7.57 Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holdi... 30576602
Sodium channel protein type 9 subunit alpha IC50 = 52.0 nM 7.28 Displacement of [3H]-labelled radioligand from human Nav1.7 expressed in HEK293 ... 29541350
Unchecked IC50 = 52.0 nM 7.28 Ligand Binding Assay (LBA): hNaV1.7 binding affinities were determined with a fi... -
Sodium channel protein type 9 subunit alpha IC50 = 82.0 nM 7.09 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 = 86.0 nM 7.07 Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells at -60 mV holdin... 29541350
Sodium channel protein type 9 subunit alpha IC50 = 86.0 nM 7.07 Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... -
Sodium channel protein type 5 subunit alpha IC50 = 15105.0 nM 4.82 Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells at -40 mV holdin... 29541350
Unchecked IC50 = 15105.0 nM 4.82 Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... -

Literature References

PubMed DOI Target Context # Activities
30576602 10.1021/acs.jmedchem.8b01550 ADMET 8
29541350 10.1021/acsmedchemlett.8b00038 Sodium channel protein type 9 subunit alpha 2
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 9 subunit alpha 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
29541350 10.1021/acsmedchemlett.8b00038 Sodium channel protein type 5 subunit alpha 1
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 5 subunit alpha 1
30576602 10.1021/acs.jmedchem.8b01550 No relevant target 1

Data from ChEMBL 36 via Core Engine