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Compound Detail

CHEMBL4471012

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Cc1nn([C@@H]2CCN([C@H](C)c3cc(Cl)cc(Cl)c3)C2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471012
Phase Preclinical
Structure Type MOL
InChI Key KQQXPTRMUYKUIC-RDTXWAMCSA-N
10
Targets
13
Activities
2
Assay Types
1
PK Parameters
15
Publications
0
Known Names

Molecular Properties

539.5
MW (Da)
5.02
ALogP
6
HBA
1
HBD
84.3
PSA (Ų)
0.48
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25Cl2FN4O3S
MW 539.46
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.63

Activity Summary

Kd 9 meas. best 7.85
IC50 4 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 Kd 7.85 7.85 14.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.82 7.82 15.1 1
Sodium channel protein type 7 subunit alpha
CHEMBL3585
 Kd 7.66 7.66 22.0 1
Sodium channel protein type 4 subunit alpha
CHEMBL2072
 Kd 7.33 7.33 47.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 7.0 7.0 100.0 1
Sodium channel protein type 3 subunit alpha
CHEMBL5163
 Kd 6.96 6.96 110.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 Kd 6.85 6.85 140.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 Kd 6.85 6.85 140.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 6.36 6.36 435.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 Kd 6.34 6.34 460.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 Kd 6.21 6.21 620.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 5.14 5.14 7300.0 1
Sodium channel protein type 10 subunit alpha
CHEMBL5158
 Kd 4.66 4.66 22000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.007 - 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 Kd = 14.0 nM 7.85 Binding affinity to mouse Nav1.7 by radioligand binding assay 31012583
Sodium channel protein type 9 subunit alpha IC50 = 15.1 nM 7.82 Inhibition of human Nav1.7 at -60 mV holding potential by manual patch-clamp ass... 36092147
Sodium channel protein type 7 subunit alpha Kd = 22.0 nM 7.66 Binding affinity to human recombinant Nav1.7 by radioligand binding assay 31012583
Sodium channel protein type 4 subunit alpha Kd = 47.0 nM 7.33 Binding affinity to human recombinant Nav1.4 by radioligand binding assay 31012583
Sodium channel protein type 1 subunit alpha IC50 = 100.0 nM 7.0 Inhibition of human Nav1.1 at -45 mV holding potential by manual patch-clamp ass... 36092147
Sodium channel protein type 3 subunit alpha Kd = 110.0 nM 6.96 Binding affinity to human recombinant Nav1.3 by radioligand binding assay 31012583
Sodium channel protein type 1 subunit alpha Kd = 140.0 nM 6.85 Binding affinity to human recombinant Nav1.1 by radioligand binding assay 31012583
Sodium channel protein type 2 subunit alpha Kd = 140.0 nM 6.85 Binding affinity to human recombinant Nav1.2 by radioligand binding assay 31012583
Sodium channel protein type 5 subunit alpha IC50 = 435.0 nM 6.36 Inhibition of human Nav1.5 at -60 mV holding potential by manual patch-clamp ass... 36092147
Sodium channel protein type 5 subunit alpha Kd = 460.0 nM 6.34 Binding affinity to human recombinant Nav1.5 by radioligand binding assay 31012583
Sodium channel protein type 8 subunit alpha Kd = 620.0 nM 6.21 Binding affinity to human recombinant Nav1.6 by radioligand binding assay 31012583
Sodium channel protein type 9 subunit alpha IC50 = 7300.0 nM 5.14 In vivo inhibition of Nav1.7 in IEM mouse model of aconitine-induced pain 36092147
Sodium channel protein type 10 subunit alpha Kd = 22000.0 nM 4.66 Binding affinity to mouse Nav1.8 TTX-resistant current by radioligand binding as... 31012583

Literature References

PubMed DOI Target Context # Activities
31012583 10.1021/acs.jmedchem.8b01906 Unchecked 16
31012583 10.1021/acs.jmedchem.8b01906 ADMET 6
36092147 10.1039/d2md00081d Sodium channel protein type 9 subunit alpha 2
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 7 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 9 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 1 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 2 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 3 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 4 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 5 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 8 subunit alpha 1
31012583 10.1021/acs.jmedchem.8b01906 Sodium channel protein type 10 subunit alpha 1
36092147 10.1039/d2md00081d ADMET 1
36092147 10.1039/d2md00081d Sodium channel protein type 1 subunit alpha 1
36092147 10.1039/d2md00081d Sodium channel protein type 5 subunit alpha 1

Data from ChEMBL 36 via Core Engine