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Compound Detail

CHEMBL4550045

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CC(C)COc1ccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)c(F)cc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4550045
Phase Preclinical
Structure Type MOL
InChI Key PLCCMQZNQDPYTG-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.10
ALogP
6
HBA
1
HBD
90.3
PSA (Ų)
0.66
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 C20H22FN3O4S
MW 419.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.27

Activity Summary

IC50 12 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 7.85 7.395 14.0 2
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.6 7.21 25.0 3
Unchecked
CHEMBL612545
 IC50 7.07 5.9 86.0 2
Cytochrome P450 2C8
CHEMBL3721
 IC50 6.0 6.0 1000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.4 5.4 4000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.82 4.82 15000.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.8 4.8 16000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.57 4.57 27000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.008 - Homo sapiens
Fu 0.014 - Mus musculus
Fu 0.085 - Mus musculus
Fu 0.069 - Mus musculus
Fu 0.039 - Rattus norvegicus
Fu 0.045 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 14.0 nM 7.85 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 = 25.0 nM 7.6 Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holdi... 30576602
Unchecked IC50 = 86.0 nM 7.07 Ligand Binding Assay (LBA): hNaV1.7 binding affinities were determined with a fi... -
Sodium channel protein type 9 subunit alpha IC50 = 89.0 nM 7.05 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 = 104.0 nM 6.98 Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... -
Sodium channel protein type 9 subunit alpha IC50 = 115.0 nM 6.94 Inhibition of recombinant mouse Nav1.7 expressed in HEK293 cells at -70 mV holdi... 30576602
Cytochrome P450 2C8 IC50 = 1000.0 nM 6.0 Inhibition of CYP2C8 in human liver microsomes 30576602
Cytochrome P450 2C19 IC50 = 4000.0 nM 5.4 Inhibition of CYP2C19 in human liver microsomes 30576602
Cytochrome P450 3A4 IC50 = 15000.0 nM 4.82 Inhibition of CYP3A4 in human liver microsomes 30576602
Sodium channel protein type 5 subunit alpha IC50 = 16000.0 nM 4.8 Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho... 30576602
Unchecked IC50 = 18711.0 nM 4.73 Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... -
Cytochrome P450 2C9 IC50 = 27000.0 nM 4.57 Inhibition of CYP2C9 in human liver microsomes 30576602

Literature References

PubMed DOI Target Context # Activities
30576602 10.1021/acs.jmedchem.8b01550 ADMET 18
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 9 subunit alpha 6
30576602 10.1021/acs.jmedchem.8b01550 Mus musculus 6
30576602 10.1021/acs.jmedchem.8b01550 Unchecked 6
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
30576602 10.1021/acs.jmedchem.8b01550 Nuclear receptor subfamily 1 group I member 2 1

Data from ChEMBL 36 via Core Engine