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

CHEMBL4280298

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(-c2nn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280298
Phase Preclinical
Structure Type MOL
InChI Key LAGKKGKWRZUUSJ-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

436.9
MW (Da)
3.01
ALogP
7
HBA
1
HBD
103.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21ClN4O4S
MW 436.92
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.37

Activity Summary

IC50 10 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.96 7.332 11.0 5
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 IC50 7.17 6.18 67.0 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.19 5.19 6500.0 2

Pharmacokinetic Data

Parameter Value Units Species
Fu - - 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 = 11.0 nM 7.96 Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holdi... 30576602
Sodium channel protein type 9 subunit alpha IC50 = 12.0 nM 7.92 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 = 66.0 nM 7.18 Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells at -60 mV holdin... 29541350
Sodium channel protein type 9 subunit alpha IC50 = 66.0 nM 7.18 Automated Electrophysiology (Barra): Ion Works Barracuda population patch clamp ... -
Sodium channel protein type 9 subunit alpha IC50 = 67.0 nM 7.17 Displacement of [3H]-labelled radioligand from human Nav1.7 expressed in HEK293 ... 29541350
Sodium channel protein type 9 subunit alpha IC50 = 67.0 nM 7.17 Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV ho... 30576602
Unchecked IC50 = 67.0 nM 7.17 Ligand Binding Assay (LBA): hNaV1.7 binding affinities were determined with a fi... -
Sodium channel protein type 5 subunit alpha IC50 = 6508.0 nM 5.19 Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells at -40 mV holdin... 29541350
Sodium channel protein type 5 subunit alpha IC50 = 6500.0 nM 5.19 Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho... 30576602
Unchecked IC50 = 6508.0 nM 5.19 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 3
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