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

CHEMBL4287506

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)COc1ccc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)c(F)cc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287506
Phase Preclinical
Structure Type MOL
InChI Key HVSCJBAXISNDCU-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
3.64
ALogP
6
HBA
1
HBD
90.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24FN3O4S
MW 445.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.30

Activity Summary

IC50 11 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.72 7.398 19.0 5
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 7.62 7.525 24.0 2
Unchecked
CHEMBL612545
 IC50 7.58 6.505 26.0 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.43 5.43 3697.0 2

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.024 - Homo sapiens
Fu 0.006 - 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 = 19.0 nM 7.72 Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holdi... 30576602
Sodium channel protein type 9 subunit alpha IC50 = 24.0 nM 7.62 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 = 26.0 nM 7.58 Displacement of [3H]-labelled radioligand from human Nav1.7 expressed in HEK293 ... 29541350
Unchecked IC50 = 26.0 nM 7.58 Ligand Binding Assay (LBA): hNaV1.7 binding affinities were determined with a fi... -
Sodium channel protein type 9 subunit alpha IC50 = 37.0 nM 7.43 Inhibition of recombinant mouse Nav1.7 expressed in HEK293 cells at -70 mV holdi... 30576602
Sodium channel protein type 9 subunit alpha IC50 = 59.0 nM 7.23 Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells at -60 mV holdin... 29541350
Sodium channel protein type 9 subunit alpha IC50 = 59.0 nM 7.23 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 = 59.0 nM 7.23 Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... -
Sodium channel protein type 5 subunit alpha IC50 = 3697.0 nM 5.43 Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells at -40 mV holdin... 29541350
Sodium channel protein type 5 subunit alpha IC50 = 3700.0 nM 5.43 Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho... 30576602
Unchecked IC50 = 3697.0 nM 5.43 Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... -

Literature References

PubMed DOI Target Context # Activities
30576602 10.1021/acs.jmedchem.8b01550 ADMET 12
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 9 subunit alpha 4
29541350 10.1021/acsmedchemlett.8b00038 Sodium channel protein type 9 subunit alpha 2
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
29541350 10.1021/acsmedchemlett.8b00038 Sodium channel protein type 5 subunit alpha 1
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 5 subunit alpha 1

Data from ChEMBL 36 via Core Engine