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Compound Detail

CHEMBL3983724

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COc1cc(C(F)(F)F)ccc1N1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3983724
Phase Preclinical
Structure Type MOL
InChI Key CFWANNDTQNLLHL-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
4.50
ALogP
7
HBA
1
HBD
80.8
PSA (Ų)
0.59
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 C19H16F3N3O4S2
MW 471.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.05

Activity Summary

IC50 9 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.19 6.985 64.0 4
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.6 6.6 250.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL3312
 IC50 6.41 6.41 390.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.7 5.7 1990.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 4.0 mL.min-1.kg-1 Rattus norvegicus
CL 666.67 mL.min-1.kg-1 Rattus norvegicus
CL 666.67 mL.min-1.kg-1 Rattus norvegicus
CL 4.0 mL.min-1.kg-1 Rattus norvegicus
CL 53.0 mL.min-1.g-1 Rattus norvegicus
CL 30.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 64.0 nM 7.19 In Vitro Assay: HEK 293 cells stably transfected with either Nav 1.7 or with Nav... -
Sodium channel protein type 9 subunit alpha IC50 = 120.0 nM 6.92 Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential yieldi... 28324649
Sodium channel protein type 9 subunit alpha IC50 = 120.0 nM 6.92 Inhibition of human NaV1.7 expressed in HEK293 cells at holding potential of -12... 28629594
Sodium channel protein type 9 subunit alpha IC50 = 124.0 nM 6.91 In Vitro PX Assay: HEK 293 cells stably transfected with human Nav1.7 were recor... -
Cytochrome P450 2C9 IC50 = 250.0 nM 6.6 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in ... 28324649
Sodium channel protein type 9 subunit alpha IC50 = 390.0 nM 6.41 Inhibition of rat NaV1.7 by cell based whole cell voltage clamp method 28629594
Sodium channel protein type 5 subunit alpha IC50 = 1990.0 nM 5.7 In Vitro Assay: HEK 293 cells stably transfected with either Nav 1.7 or with Nav... -
Sodium channel protein type 5 subunit alpha IC50 = 2000.0 nM 5.7 Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins a... 28324649
Sodium channel protein type 5 subunit alpha IC50 = 2000.0 nM 5.7 Inhibition of human NaV1.5 expressed in HEK295 cells at holding potential of -12... 28629594

Literature References

PubMed DOI Target Context # Activities
28324649 10.1021/acs.jmedchem.6b01850 Rattus norvegicus 2
28629594 10.1016/j.bmcl.2017.05.070 Sodium channel protein type 9 subunit alpha 2
28629594 10.1016/j.bmcl.2017.05.070 Rattus norvegicus 2
28629594 10.1016/j.bmcl.2017.05.070 Liver 2
28324649 10.1021/acs.jmedchem.6b01850 Sodium channel protein type 9 subunit alpha 1
28324649 10.1021/acs.jmedchem.6b01850 Sodium channel protein type 5 subunit alpha 1
28324649 10.1021/acs.jmedchem.6b01850 Cytochrome P450 2C9 1
28324649 10.1021/acs.jmedchem.6b01850 Nuclear receptor subfamily 1 group I member 2 1
28629594 10.1016/j.bmcl.2017.05.070 Sodium channel protein type 5 subunit alpha 1
28629594 10.1016/j.bmcl.2017.05.070 Unchecked 1
28629594 10.1016/j.bmcl.2017.05.070 ADMET 1

Data from ChEMBL 36 via Core Engine