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Compound Detail

CHEMBL3341985

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CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3341985
Phase Preclinical
Structure Type MOL
InChI Key BPBGIOCKNVNDRU-UHFFFAOYSA-N
2
Targets
18
Activities
1
Assay Types
10
PK Parameters
18
Publications
0
Known Names

Molecular Properties

415.9
MW (Da)
3.76
ALogP
4
HBA
1
HBD
72.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23ClFNO4S
MW 415.91
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.98

Activity Summary

IC50 18 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.42 7.27 3.8 13
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.97 5.77 1070.0 5

Pharmacokinetic Data

Parameter Value Units Species
AUC 99818.4 ng.hr.mL-1 Mus musculus
CL 19.0 mL.min-1.kg-1 Homo sapiens
CL 19.0 mL.min-1.kg-1 Homo sapiens
CL 19.0 mL.min-1.kg-1 Homo sapiens
CL 28.0 mL.min-1.kg-1 Mus musculus
CL 9.2 mL.min-1.kg-1 Mus musculus
Cmax 45000.0 nM Mus musculus
F 100.0 % Mus musculus
T1/2 1.7 hr Mus musculus
T1/2 3.5 hr 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 = 3.8 nM 8.42 Inhibition of Nav1.7 (unknown origin) by PatchXpress method 25060923
Sodium channel protein type 9 subunit alpha IC50 = 4.0 nM 8.4 Inhibition of inactivated state of recombinant wild type human NaV1.7 expressed ... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 5.5 nM 8.26 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 9 subunit alpha IC50 = 5.5 nM 8.26 Electrophysiological Assay (In Vitro Assay): The following patch voltage clamp e... -
Sodium channel protein type 9 subunit alpha IC50 = 6.0 nM 8.22 Inhibition of full length human NaV1.7 expressed in HEK293 cells coexpressing Na... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 6.0 nM 8.22 Inhibition of human Nav1.7 alpha subunit expressed in HEK293 cells co-expressing... 30499663
Sodium channel protein type 9 subunit alpha IC50 = 29.0 nM 7.54 Radioligand Binding Assay: Radioligand Binding Studies: Saturation experiments. ... -
Sodium channel protein type 9 subunit alpha IC50 = 40.0 nM 7.4 Inhibition of inactivated state of recombinant human NaV1.7 Y1537A mutant expres... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 70.0 nM 7.16 Displacement of [3H]GX-545 from human Nav1.7 alpha subunit expressed in HEK293 c... 30499663
Sodium channel protein type 9 subunit alpha IC50 = 70.0 nM 7.16 Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cel... 29737846
Sodium channel protein type 5 subunit alpha IC50 = 1070.0 nM 5.97 Inhibition of Nav1.5 (unknown origin) by PatchXpress method 25060923
Sodium channel protein type 9 subunit alpha IC50 = 1370.0 nM 5.86 Inhibition of inactivated state of recombinant human NaV1.7 R1602A mutant expres... 29737846
Sodium channel protein type 5 subunit alpha IC50 = 1900.0 nM 5.72 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 5 subunit alpha IC50 = 1900.0 nM 5.72 Inhibition of full length human NaV1.5 expressed in HEK293 cells coexpressing Na... 29737846
Sodium channel protein type 5 subunit alpha IC50 = 1900.0 nM 5.72 Inhibition of human Nav1.5 alpha subunit expressed in HEK293 cells co-expressing... 30499663
Sodium channel protein type 5 subunit alpha IC50 = 1905.0 nM 5.72 Electrophysiological Assay (In Vitro Assay): The following patch voltage clamp e... -
Sodium channel protein type 9 subunit alpha IC50 = 8870.0 nM 5.05 Inhibition of inactivated state of recombinant human NaV1.7 R1605A mutant expres... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 27350.0 nM 4.56 Inhibition of inactivated state of recombinant human NaV1.7 R1608A mutant expres... 29737846

Literature References

PubMed DOI Target Context # Activities
30499663 10.1021/acs.jmedchem.8b01621 ADMET 12
29737846 10.1021/acs.jmedchem.7b01826 Sodium channel protein type 9 subunit alpha 7
29737846 10.1021/acs.jmedchem.7b01826 Unchecked 2
29737846 10.1021/acs.jmedchem.7b01826 No relevant target 2
29737846 10.1021/acs.jmedchem.7b01826 ADMET 2
30499663 10.1021/acs.jmedchem.8b01621 Sodium channel protein type 9 subunit alpha 2
30499663 10.1021/acs.jmedchem.8b01621 No relevant target 2
30499663 10.1021/acs.jmedchem.8b01621 Unchecked 1
30499663 10.1021/acs.jmedchem.8b01621 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30499663 10.1021/acs.jmedchem.8b01621 Cytochrome P450 2D6 1
30499663 10.1021/acs.jmedchem.8b01621 Cytochrome P450 2C9 1
30499663 10.1021/acs.jmedchem.8b01621 Cytochrome P450 2C19 1
30499663 10.1021/acs.jmedchem.8b01621 Cytochrome P450 1A2 1
30499663 10.1021/acs.jmedchem.8b01621 Cytochrome P450 3A4 1
25060923 10.1016/j.bmcl.2014.06.038 Sodium channel protein type 9 subunit alpha 1
30499663 10.1021/acs.jmedchem.8b01621 Sodium channel protein type 5 subunit alpha 1
29737846 10.1021/acs.jmedchem.7b01826 Sodium channel protein type 5 subunit alpha 1
25060923 10.1016/j.bmcl.2014.06.038 Sodium channel protein type 5 subunit alpha 1

Data from ChEMBL 36 via Core Engine