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Compound Detail

CHEMBL4435054

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CC(C)N(C)Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435054
Phase Preclinical
Structure Type MOL
InChI Key ANGUVPSJNSWBFO-UHFFFAOYSA-N
15
Targets
16
Activities
2
Assay Types
4
PK Parameters
16
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
4.81
ALogP
6
HBA
2
HBD
74.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F3N4O2S2
MW 484.57
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.94

Activity Summary

IC50 13 meas. best 7.7
EC50 3 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SCN8A/SCN1B
CHEMBL4523671
 IC50 7.7 7.7 20.0 1
Mus musculus
CHEMBL375
 EC50 7.22 7.22 60.0 2
SCN2A/SCN1B
CHEMBL4523672
 IC50 7.18 7.18 66.0 1
Unchecked
CHEMBL612545
 IC50 7.08 7.08 84.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.04 7.04 92.0 1
SCN9A/SCN1B
CHEMBL4523670
 IC50 6.53 6.53 297.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.39 5.39 4100.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.85 4.85 14000.0 1
SCN1A/SCN1B
CHEMBL4523668
 IC50 4.69 4.69 20600.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.64 4.64 23000.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 4.52 4.52 30000.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.52 4.52 30000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.42 4.42 38000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.3 4.3 50000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.3 4.3 50000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 mL.min-1.kg-1 Homo sapiens
CL 793.0 mL.min-1.kg-1 Mus musculus
CL 45.0 mL.min-1.kg-1 Homo sapiens
CL 418.0 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SCN8A/SCN1B IC50 = 20.0 nM 7.7 Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B... 31525968
Mus musculus EC50 = 60.0 nM 7.22 Anticonvulsant activity in po dosed SCN8A N1768D mutant harboring C57BL/6J/C3HeB... 31525968
Mus musculus EC50 = 60.0 nM 7.22 Anticonvulsant activity in po dosed SCN8A N1768D mutant harboring C57BL/6J/C3HeB... 31525968
SCN2A/SCN1B IC50 = 66.0 nM 7.18 Inhibition of recombinant human full length Nav1.2 co-expressed with human SCN1B... 31525968
Unchecked IC50 = 84.0 nM 7.08 Inhibition of recombinant human full length SCN1B/Nav1.6 N1768D mutant co-expres... 31525968
Sodium channel protein type 8 subunit alpha IC50 = 92.0 nM 7.04 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
SCN9A/SCN1B IC50 = 297.0 nM 6.53 Inhibition of recombinant human full length Nav1.7 co-expressed with human SCN1B... 31525968
Nuclear receptor subfamily 1 group I member 2 EC50 = 4100.0 nM 5.39 Agonist activity at PXR in human DPX2 cells after 24 hrs by luciferase reporter ... 31525968
Cytochrome P450 2C9 IC50 = 14000.0 nM 4.85 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate inc... 31525968
SCN1A/SCN1B IC50 = 20600.0 nM 4.69 Inhibition of recombinant human full length Nav1.1 co-expressed with human SCN1B... 31525968
Cytochrome P450 2D6 IC50 = 23000.0 nM 4.64 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 31525968
Sodium channel protein type 5 subunit alpha IC50 = 30000.0 nM 4.52 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 1 subunit alpha IC50 = 30000.0 nM 4.52 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Cytochrome P450 3A4 IC50 = 38000.0 nM 4.42 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu... 31525968
Cytochrome P450 1A2 IC50 = 50000.0 nM 4.3 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate inc... 31525968
Cytochrome P450 2C19 IC50 = 50000.0 nM 4.3 Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate... 31525968

Literature References

PubMed DOI Target Context # Activities
31525968 10.1021/acs.jmedchem.9b01032 ADMET 22
31525968 10.1021/acs.jmedchem.9b01032 Unchecked 5
31525968 10.1021/acs.jmedchem.9b01032 Mus musculus 5
31525968 10.1021/acs.jmedchem.9b01032 No relevant target 2
31525968 10.1021/acs.jmedchem.9b01032 Nuclear receptor subfamily 1 group I member 2 2
31525968 10.1021/acs.jmedchem.9b01032 SCN8A/SCN1B 1
31525968 10.1021/acs.jmedchem.9b01032 SCN1A/SCN1B 1
31525968 10.1021/acs.jmedchem.9b01032 SCN5A/SCN1B 1
31525968 10.1021/acs.jmedchem.9b01032 SCN2A/SCN1B 1
31525968 10.1021/acs.jmedchem.9b01032 SCN9A/SCN1B 1
31525968 10.1021/acs.jmedchem.9b01032 Cytochrome P450 1A2 1
31525968 10.1021/acs.jmedchem.9b01032 Cytochrome P450 2C19 1
31525968 10.1021/acs.jmedchem.9b01032 Cytochrome P450 2C9 1
31525968 10.1021/acs.jmedchem.9b01032 Cytochrome P450 2D6 1
31525968 10.1021/acs.jmedchem.9b01032 Cytochrome P450 3A4 1
31525968 10.1021/acs.jmedchem.9b01032 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine