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Compound Detail

CHEMBL4458508

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CC(c1ccccc1)N1CCc2cc(S(=O)(=O)Nc3nccs3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458508
Phase Preclinical
Structure Type MOL
InChI Key SVHFOHFXYDMAPK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

385.5
MW (Da)
4.07
ALogP
5
HBA
1
HBD
62.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O2S2
MW 385.51
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.93

Activity Summary

IC50 1 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SCN8A/SCN1B
CHEMBL4523671
 IC50 6.07 6.07 860.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 202.4 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SCN8A/SCN1B IC50 = 860.0 nM 6.07 Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B... 31525968

Literature References

PubMed DOI Target Context # Activities
31525968 10.1021/acs.jmedchem.9b01032 ADMET 2
31525968 10.1021/acs.jmedchem.9b01032 SCN8A/SCN1B 1
31525968 10.1021/acs.jmedchem.9b01032 SCN1A/SCN1B 1

Data from ChEMBL 36 via Core Engine