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Compound Detail

CHEMBL5094715

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C[C@@H](c1cc(Cl)cc(Cl)c1)N1CCC(COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2C2CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5094715
Phase Preclinical
Structure Type MOL
InChI Key SXOAHIZWCZOILH-HNNXBMFYSA-N
12
Targets
20
Activities
2
Assay Types
18
PK Parameters
14
Publications
0
Known Names

Molecular Properties

543.5
MW (Da)
5.55
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.47
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29Cl2FN2O4S
MW 543.49
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.16

Activity Summary

IC50 19 meas. best 9.22
EC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 7 subunit alpha
CHEMBL3585
 IC50 9.22 8.5867 0.6 3
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630765
 IC50 9.22 9.22 0.6 1
Sodium channel protein type 4 subunit alpha
CHEMBL2072
 IC50 8.47 8.47 3.4 1
Unchecked
CHEMBL612545
 IC50 8.39 7.6517 4.1 6
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.24 8.24 5.8 1
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 7.42 7.42 38.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 6.7 6.7 202.0 1
Sodium channel protein type 1 subunit alpha/beta-1/beta-2
CHEMBL4630760
 IC50 6.7 6.7 202.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 6.7 6.7 198.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 6.26 6.04 551.0 2
Sodium channel protein type 5 subunit alpha/beta-1/beta-2
CHEMBL4630763
 IC50 6.26 6.26 551.0 1
Mus musculus
CHEMBL375
 EC50 5.96 5.96 1100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.6 mL.min-1.kg-1 Homo sapiens
CL 6.2 mL.min-1.kg-1 Homo sapiens
CL 11.0 mL.min-1.kg-1 Rattus norvegicus
CL 7.8 mL.min-1.kg-1 Canis lupus familiaris
CL 13.0 mL.min-1.kg-1 Macaca fascicularis
CL 1.4 mL.min-1.kg-1 Rattus norvegicus
CL 0.091 mL.min-1.kg-1 Canis lupus familiaris
CL 0.87 mL.min-1.kg-1 Macaca fascicularis
F 68.0 % Rattus norvegicus
F 100.0 % Canis lupus familiaris
F 82.0 % Macaca fascicularis
Fu 0.00196 - Homo sapiens
Fu 0.00278 - Rattus norvegicus
Fu 0.00157 - Canis lupus familiaris
Fu 0.00129 - Macaca fascicularis
T1/2 5.0 hr Rattus norvegicus
T1/2 46.0 hr Canis lupus familiaris
T1/2 4.4 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 7 subunit alpha IC50 = 0.6 nM 9.22 Inhibition of full length human Nav1.7 expressed in HEK cells by whole cell volt... 33682420
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 IC50 = 0.6 nM 9.22 Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inh... 37312847
Sodium channel protein type 7 subunit alpha IC50 = 1.8 nM 8.74 Displacement of [3H]GX-545 Nav1.7 (unknown origin) expressed in HEK cells by liq... 33682420
Sodium channel protein type 4 subunit alpha IC50 = 3.4 nM 8.47 Inhibition of full length human Nav1.4 expressed in HEK cells by whole cell volt... 33682420
Unchecked IC50 = 4.1 nM 8.39 Radioligand Binding Assay (EP) (In vitro Assay): Radioligand Binding Studies: Sa... -
Unchecked IC50 = 4.2 nM 8.38 Radioligand Binding Assay: Binding of this radioligand was preformed in 5 mL bor... -
Unchecked IC50 = 4.19 nM 8.38 Radioligand Binding Assay (EP) (In vitro Assay): Radioligand Binding Studies: Sa... -
Unchecked IC50 = 5.8 nM 8.24 Radioligand Binding Assay: Binding of this radioligand was preformed in 5 mL bor... -
Sodium channel protein type 9 subunit alpha IC50 = 5.8 nM 8.24 Electrophysiological Assay (EP) (In vitro Assay): Patch voltage clamp electrophy... -
Sodium channel protein type 7 subunit alpha IC50 = 16.0 nM 7.8 Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 1 hr in prese... 33682420
Sodium channel protein type 2 subunit alpha IC50 = 38.0 nM 7.42 Inhibition of full length human Nav1.2 expressed in HEK cells by whole cell volt... 33682420
Sodium channel protein type 1 subunit alpha IC50 = 202.0 nM 6.7 Inhibition of full length human Nav1.1 expressed in HEK cells by whole cell volt... 33682420
Sodium channel protein type 8 subunit alpha IC50 = 198.0 nM 6.7 Inhibition of human Nav1.6 expressed in CHO cells by whole cell voltage clamp an... 33682420
Sodium channel protein type 1 subunit alpha/beta-1/beta-2 IC50 = 202.0 nM 6.7 Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inh... 37312847
Sodium channel protein type 5 subunit alpha IC50 = 551.0 nM 6.26 Inhibition of full length human Nav1.5 expressed in HEK cells by whole cell volt... 33682420
Sodium channel protein type 5 subunit alpha/beta-1/beta-2 IC50 = 551.0 nM 6.26 Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inh... 37312847
Unchecked IC50 = 552.0 nM 6.26 Radioligand Binding Assay: Binding of this radioligand was preformed in 5 mL bor... -
Unchecked IC50 = 552.0 nM 6.26 Electrophysiological Assay (EP) (In vitro Assay): Patch voltage clamp electrophy... -
Mus musculus EC50 = 1100.0 nM 5.96 Antinociceptive activity in po dosed FVB hNav1.7 transgenic mouse model of inher... 33682420
Sodium channel protein type 5 subunit alpha IC50 = 1500.0 nM 5.82 Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 1 hr in prese... 33682420

Literature References

PubMed DOI Target Context # Activities
33682420 10.1021/acs.jmedchem.1c00049 ADMET 22
33682420 10.1021/acs.jmedchem.1c00049 Unchecked 6
33682420 10.1021/acs.jmedchem.1c00049 Sodium channel protein type 7 subunit alpha 4
33682420 10.1021/acs.jmedchem.1c00049 Sodium channel protein type 5 subunit alpha 2
33682420 10.1021/acs.jmedchem.1c00049 No relevant target 2
33682420 10.1021/acs.jmedchem.1c00049 Mus musculus 2
33682420 10.1021/acs.jmedchem.1c00049 Sodium channel protein type 1 subunit alpha 1
33682420 10.1021/acs.jmedchem.1c00049 Sodium channel protein type 2 subunit alpha 1
33682420 10.1021/acs.jmedchem.1c00049 Sodium channel protein type 4 subunit alpha 1
33682420 10.1021/acs.jmedchem.1c00049 Sodium channel protein type 8 subunit alpha 1
33682420 10.1021/acs.jmedchem.1c00049 Cytochrome P450 3A4 1
37312847 10.1021/acsmedchemlett.3c00079 Sodium channel protein type 9 subunit alpha/beta-1/beta-2 1
37312847 10.1021/acsmedchemlett.3c00079 Sodium channel protein type 1 subunit alpha/beta-1/beta-2 1
37312847 10.1021/acsmedchemlett.3c00079 Sodium channel protein type 5 subunit alpha/beta-1/beta-2 1

Data from ChEMBL 36 via Core Engine