Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4447807

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)c(F)cc23)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447807
Phase Preclinical
Structure Type MOL
InChI Key RUOURBQWRICTBV-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names

Molecular Properties

480.0
MW (Da)
4.29
ALogP
6
HBA
1
HBD
90.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23ClFN3O4S
MW 479.96
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.26

Activity Summary

IC50 7 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.48 7.21 3.3 3
Unchecked
CHEMBL612545
 IC50 8.47 6.89 3.4 2
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 8.0 8.0 10.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.29 5.29 5100.0 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 = 3.3 nM 8.48 Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holdi... 30576602
Unchecked IC50 = 3.4 nM 8.47 Ligand Binding Assay (LBA): hNaV1.7 binding affinities were determined with a fi... -
Sodium channel protein type 9 subunit alpha IC50 = 10.0 nM 8.0 Inhibition of recombinant mouse Nav1.7 expressed in HEK293 cells at -70 mV holdi... 30576602
Sodium channel protein type 9 subunit alpha IC50 = 230.0 nM 6.64 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 = 310.0 nM 6.51 Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... -
Unchecked IC50 = 4852.0 nM 5.31 Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... -
Sodium channel protein type 5 subunit alpha IC50 = 5100.0 nM 5.29 Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho... 30576602

Literature References

PubMed DOI Target Context # Activities
30576602 10.1021/acs.jmedchem.8b01550 ADMET 13
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 9 subunit alpha 3
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 Mus musculus 2
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 5 subunit alpha 1

Data from ChEMBL 36 via Core Engine