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Compound Detail

CHEMBL4475017

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CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)c(F)cc23)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4475017
Phase Preclinical
Structure Type MOL
InChI Key FVUIYPLOVITXKN-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

453.9
MW (Da)
3.76
ALogP
6
HBA
1
HBD
90.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClFN3O4S
MW 453.92
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.23

Activity Summary

IC50 6 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.96 7.1733 1.1 3
Unchecked
CHEMBL612545
 IC50 7.96 6.55 11.0 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.14 5.14 7200.0 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 = 1.1 nM 8.96 Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holdi... 30576602
Unchecked IC50 = 11.0 nM 7.96 Ligand Binding Assay (LBA): hNaV1.7 binding affinities were determined with a fi... -
Sodium channel protein type 9 subunit alpha IC50 = 520.0 nM 6.28 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 = 524.0 nM 6.28 Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... -
Sodium channel protein type 5 subunit alpha IC50 = 7200.0 nM 5.14 Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho... 30576602
Unchecked IC50 = 7175.0 nM 5.14 Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... -

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