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Compound Detail

CHEMBL4090731

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CC1(C)CN2CCC[C@@]2(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4090731
Phase Preclinical
Structure Type MOL
InChI Key XBIMZDZZPNFVOV-IBGZPJMESA-N
3
Targets
5
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

459.0
MW (Da)
4.41
ALogP
6
HBA
2
HBD
74.3
PSA (Ų)
0.67
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 C19H24ClFN4O2S2
MW 459.01
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.66

Activity Summary

IC50 5 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 8.33 8.33 4.7 1
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 7.75 6.525 18.0 2
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.57 6.66 27.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 850.0 mL.min-1.kg-1 Rattus norvegicus
F 45.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 8 subunit alpha IC50 = 4.7 nM 8.33 Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins ... 34141090
Sodium channel protein type 9 subunit alpha IC50 = 18.0 nM 7.75 Inhibition of mouse Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins ... 34141090
Sodium channel protein type 9 subunit alpha IC50 = 27.0 nM 7.57 Inhibition of 50% inactivated human Nav1.7alpha expressed in HEK293 cells at hol... 28389149
Sodium channel protein type 9 subunit alpha IC50 = 1800.0 nM 5.75 Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins ... 34141090
Sodium channel protein type 9 subunit alpha IC50 = 5000.0 nM 5.3 Inhibition of mouse Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins ... 34141090

Literature References

PubMed DOI Target Context # Activities
34141090 10.1021/acsmedchemlett.1c00218 Sodium channel protein type 9 subunit alpha 3
28389149 10.1016/j.bmcl.2017.03.085 Rattus norvegicus 2
28389149 10.1016/j.bmcl.2017.03.085 Sodium channel protein type 5 subunit alpha 1
28389149 10.1016/j.bmcl.2017.03.085 No relevant target 1
28389149 10.1016/j.bmcl.2017.03.085 Sodium channel protein type 9 subunit alpha 1
28389149 10.1016/j.bmcl.2017.03.085 ADMET 1
34141090 10.1021/acsmedchemlett.1c00218 Sodium channel protein type 8 subunit alpha 1

Data from ChEMBL 36 via Core Engine