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Compound Detail

CHEMBL3979498

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COc1cc(-c2cccc(C(F)(F)F)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ncccn3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3979498
Phase Preclinical
Structure Type MOL
InChI Key HSOCYPPAQYZHMJ-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
14
PK Parameters
16
Publications
0
Known Names

Molecular Properties

552.5
MW (Da)
5.28
ALogP
7
HBA
1
HBD
103.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H19F3N4O4S
MW 552.53
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.46

Activity Summary

IC50 11 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.3 7.908 5.0 5
Unchecked
CHEMBL612545
 IC50 8.0 7.75 10.0 2
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 7.52 7.52 30.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 6.19 6.19 650.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.34 5.34 4600.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL3312
 IC50 5.18 5.18 6600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.0 mL.min-1.kg-1 Rattus norvegicus
CL 883.33 mL.min-1.kg-1 Rattus norvegicus
CL 0.1667 mL.min-1.kg-1 Canis lupus familiaris
CL 12.83 mL.min-1.kg-1 Canis lupus familiaris
CL 12.0 mL.min-1.g-1 Rattus norvegicus
CL 5.0 mL.min-1.g-1 Canis lupus familiaris
CL 5.0 mL.min-1.g-1 Homo sapiens
F 79.0 % Canis lupus familiaris
F 83.0 % Rattus norvegicus
Fu 0.008 - Rattus norvegicus
Fu 0.013 - Canis lupus familiaris
Fu 0.006 - Homo sapiens
T1/2 4.6 hr Rattus norvegicus
T1/2 34.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 5.0 nM 8.3 Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV ... 28684121
Sodium channel protein type 9 subunit alpha IC50 = 6.0 nM 8.22 Inhibition of human Nav1.7 expressed in HEK293 cells assessed as use-dependent b... 28324649
Unchecked IC50 = 10.0 nM 8.0 Inhibition of cynomolgus monkey Nav1.7 measured after 3 to 5 mins by patchXpress... 28324649
Sodium channel protein type 9 subunit alpha IC50 = 20.0 nM 7.7 Inhibition of human NaV1.7 expressed in HEK293 cells at -125 mV holding potentia... 28684121
Sodium channel protein type 9 subunit alpha IC50 = 21.0 nM 7.68 Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential yieldi... 28324649
Sodium channel protein type 9 subunit alpha IC50 = 23.0 nM 7.64 Nav1.7 In Vitro PX Assay: HEK 293 cells stably transfected with human Nav1.7 wer... -
Sodium channel protein type 9 subunit alpha IC50 = 30.0 nM 7.52 Inhibition of mouse Nav1.7 expressed in HEK293 cells measured after 3 to 5 mins ... 28324649
Unchecked IC50 = 32.0 nM 7.5 Inhibition of dog Nav1.7 measured after 3 to 5 mins by patchXpress electrophysio... 28324649
Sodium channel protein type 8 subunit alpha IC50 = 650.0 nM 6.19 Inhibition of human Nav1.6 expressed in HEK293 cells assessed as use-dependent b... 28324649
Cytochrome P450 2C9 IC50 = 4600.0 nM 5.34 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in ... 28324649
Sodium channel protein type 9 subunit alpha IC50 = 6600.0 nM 5.18 Inhibition of rat Nav1.7 expressed in HEK293T cells measured after 3 to 5 mins b... 28324649

Literature References

PubMed DOI Target Context # Activities
28324649 10.1021/acs.jmedchem.6b01850 Mus musculus 10
28324649 10.1021/acs.jmedchem.6b01850 Rattus norvegicus 5
28324649 10.1021/acs.jmedchem.6b01850 Canis familiaris 5
28324649 10.1021/acs.jmedchem.6b01850 Unchecked 5
28324649 10.1021/acs.jmedchem.6b01850 Sodium channel protein type 9 subunit alpha 4
28324649 10.1021/acs.jmedchem.6b01850 Plasma 4
28324649 10.1021/acs.jmedchem.6b01850 Liver 3
28324649 10.1021/acs.jmedchem.6b01850 Cytochrome P450 3A4 2
28324649 10.1021/acs.jmedchem.6b01850 Sodium channel protein type 5 subunit alpha 2
28684121 10.1016/j.bmcl.2017.06.054 Sodium channel protein type 9 subunit alpha 2
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
28324649 10.1021/acs.jmedchem.6b01850 Sodium channel protein type 1 subunit alpha 1
28324649 10.1021/acs.jmedchem.6b01850 Sodium channel protein type 3 subunit alpha 1
28324649 10.1021/acs.jmedchem.6b01850 Sodium channel protein type 4 subunit alpha 1
28324649 10.1021/acs.jmedchem.6b01850 Sodium channel protein type 8 subunit alpha 1

Data from ChEMBL 36 via Core Engine