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Compound Detail

CHEMBL4471825

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

Basic Information

ChEMBL ID CHEMBL4471825
Phase Preclinical
Structure Type MOL
InChI Key VOJFVKGTRNXOTJ-UHFFFAOYSA-N
12
Targets
15
Activities
2
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
5.20
ALogP
6
HBA
2
HBD
74.3
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25F3N4O2S2
MW 498.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.66

Activity Summary

IC50 10 meas. best 7.4
EC50 5 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SCN8A/SCN1B
CHEMBL4523671
 IC50 7.4 7.4 40.0 1
Unchecked
CHEMBL612545
 IC50 6.91 6.91 122.0 1
SCN2A/SCN1B
CHEMBL4523672
 IC50 6.9 6.9 125.0 1
Mus musculus
CHEMBL375
 EC50 6.57 6.4725 270.0 4
SCN9A/SCN1B
CHEMBL4523670
 IC50 6.2 6.2 625.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.03 5.03 9400.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.58 4.58 26300.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.57 4.57 27000.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.54 4.54 29000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.44 4.44 36000.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.41 4.41 39000.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.3 4.3 50000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 18.0 mL.min-1.kg-1 Homo sapiens
CL 405.0 mL.min-1.kg-1 Mus musculus
CL 25.0 mL.min-1.kg-1 Homo sapiens
CL 1776.0 mL.min-1.kg-1 Mus musculus
CL 39.9 mL.min-1.kg-1 Mus musculus
Cmax 1270.0 nM Mus musculus
F 16.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SCN8A/SCN1B IC50 = 40.0 nM 7.4 Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B... 31525968
Unchecked IC50 = 122.0 nM 6.91 Inhibition of recombinant human full length SCN1B/Nav1.6 N1768D mutant co-expres... 31525968
SCN2A/SCN1B IC50 = 125.0 nM 6.9 Inhibition of recombinant human full length Nav1.2 co-expressed with human SCN1B... 31525968
Mus musculus EC50 = 270.0 nM 6.57 Anticonvulsant activity in po dosed CF-1 mouse model of maximal electroshock-ind... 31525968
Mus musculus EC50 = 310.0 nM 6.51 Anticonvulsant activity in po dosed CF-1 mouse model of maximal electroshock-ind... 31525968
Mus musculus EC50 = 330.0 nM 6.48 Anticonvulsant activity in po dosed SCN8A N1768D mutant harboring C57BL/6J/C3HeB... 31525968
Mus musculus EC50 = 470.0 nM 6.33 Anticonvulsant activity in po dosed SCN8A N1768D mutant harboring C57BL/6J/C3HeB... 31525968
SCN9A/SCN1B IC50 = 625.0 nM 6.2 Inhibition of recombinant human full length Nav1.7 co-expressed with human SCN1B... 31525968
Nuclear receptor subfamily 1 group I member 2 EC50 = 9400.0 nM 5.03 Agonist activity at PXR in human DPX2 cells after 24 hrs by luciferase reporter ... 31525968
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 26300.0 nM 4.58 Inhibition of human ERG expressed in HEK293 cells by IonWorks barracuda patch cl... 31525968
Cytochrome P450 2C19 IC50 = 27000.0 nM 4.57 Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate... 31525968
Cytochrome P450 2C9 IC50 = 29000.0 nM 4.54 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate inc... 31525968
Cytochrome P450 2D6 IC50 = 36000.0 nM 4.44 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 31525968
Cytochrome P450 1A2 IC50 = 39000.0 nM 4.41 Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate inc... 31525968
Cytochrome P450 3A4 IC50 = 50000.0 nM 4.3 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu... 31525968

Literature References

PubMed DOI Target Context # Activities
31525968 10.1021/acs.jmedchem.9b01032 ADMET 32
31525968 10.1021/acs.jmedchem.9b01032 Mus musculus 11
- 10.6019/CHEMBL5303304 U2OS 8
31525968 10.1021/acs.jmedchem.9b01032 Unchecked 5
31525968 10.1021/acs.jmedchem.9b01032 No relevant target 2
- 10.6019/CHEMBL5303304 HEK-293T 2
- 10.6019/CHEMBL5303304 Fibroblast 2
31525968 10.1021/acs.jmedchem.9b01032 Nuclear receptor subfamily 1 group I member 2 2
31525968 10.1021/acs.jmedchem.9b01032 Cytochrome P450 2C19 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
- 10.6019/CHEMBL5665443 Methyl-CpG-binding domain protein 4 1
31525968 10.1021/acs.jmedchem.9b01032 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31525968 10.1021/acs.jmedchem.9b01032 Cytochrome P450 3A4 1
31525968 10.1021/acs.jmedchem.9b01032 Cytochrome P450 2D6 1
31525968 10.1021/acs.jmedchem.9b01032 Cytochrome P450 2C9 1
31525968 10.1021/acs.jmedchem.9b01032 SCN8A/SCN1B 1
31525968 10.1021/acs.jmedchem.9b01032 Cytochrome P450 1A2 1
31525968 10.1021/acs.jmedchem.9b01032 SCN9A/SCN1B 1
31525968 10.1021/acs.jmedchem.9b01032 SCN2A/SCN1B 1
31525968 10.1021/acs.jmedchem.9b01032 SCN5A/SCN1B 1

Data from ChEMBL 36 via Core Engine