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Compound Detail

CHEMBL4285790

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CS(=O)(=O)Nc1nnc2cc(COc3cc(Cl)cc(Cl)c3)c(C3CC3)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285790
Phase Preclinical
Structure Type MOL
InChI Key DPIPLAYFRAXNRK-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
13
PK Parameters
15
Publications
0
Known Names

Molecular Properties

427.3
MW (Da)
3.86
ALogP
6
HBA
1
HBD
85.6
PSA (Ų)
0.65
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 C17H16Cl2N4O3S
MW 427.31
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.16

Activity Summary

IC50 9 meas. best 9.0
EC50 1 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 9.0 8.484 1.0 5
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 8.3 8.3 5.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 8.0 8.0 10.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 6.95 6.95 112.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.88 5.88 1313.0 1
Mus musculus
CHEMBL375
 EC50 4.67 4.67 21200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 9.8 mL.min-1.kg-1 Canis lupus familiaris
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
CL 26.0 mL.min-1.kg-1 Mus musculus
CL 7.7 mL.min-1.kg-1 Canis lupus familiaris
CL 3.9 mL.min-1.kg-1 Homo sapiens
CL 5.7 mL.min-1.kg-1 Rattus norvegicus
CL 8.2 mL.min-1.kg-1 Mus musculus
CL 3.9 mL.min-1.kg-1 Homo sapiens
CL 3.2 mL.min-1.kg-1 Rattus norvegicus
CL 0.8 mL.min-1.kg-1 Mus musculus
T1/2 2.4 hr Rattus norvegicus
T1/2 3.4 hr Mus musculus
Tmax 2.0 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 = 1.0 nM 9.0 Inhibition of inactivated state of recombinant human NaV1.7 expressed in HEK293 ... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 2.0 nM 8.7 Inhibition of inactivated state of recombinant wild type human NaV1.7 expressed ... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 3.0 nM 8.52 Electrophysiological Assay (EP) (In Vitro Assay): The following patch voltage cl... -
Sodium channel protein type 9 subunit alpha IC50 = 3.15 nM 8.5 Electrophysiological Assay (EP) (In Vitro Assay): The following patch voltage cl... -
Sodium channel protein type 9 subunit alpha IC50 = 5.0 nM 8.3 Inhibition of inactivated state of mouse NaV1.7 assessed as decrease in sodium c... 29737846
Sodium channel protein type 2 subunit alpha IC50 = 10.0 nM 8.0 Inhibition of inactivated state of recombinant human NaV1.2 expressed in HEK293 ... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 20.0 nM 7.7 Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cel... 29737846
Sodium channel protein type 1 subunit alpha IC50 = 112.0 nM 6.95 Inhibition of inactivated state of recombinant human NaV1.1 expressed in HEK293 ... 29737846
Sodium channel protein type 5 subunit alpha IC50 = 1313.0 nM 5.88 Inhibition of inactivated state of recombinant human NaV1.5 expressed in HEK293 ... 29737846
Mus musculus EC50 = 21200.0 nM 4.67 Antinociceptive activity in po dosed FVB hSCN9a Tg inherited erythromelalgia mou... 29737846

Literature References

PubMed DOI Target Context # Activities
29737846 10.1021/acs.jmedchem.7b01826 ADMET 16
29737846 10.1021/acs.jmedchem.7b01826 Mus musculus 7
29737846 10.1021/acs.jmedchem.7b01826 Sodium channel protein type 9 subunit alpha 5
29737846 10.1021/acs.jmedchem.7b01826 Unchecked 4
29737846 10.1021/acs.jmedchem.7b01826 Rattus norvegicus 3
29737846 10.1021/acs.jmedchem.7b01826 No relevant target 2
29737846 10.1021/acs.jmedchem.7b01826 Sodium channel protein type 8 subunit alpha 1
29737846 10.1021/acs.jmedchem.7b01826 Sodium channel protein type 5 subunit alpha 1
29737846 10.1021/acs.jmedchem.7b01826 Sodium channel protein type 2 subunit alpha 1
29737846 10.1021/acs.jmedchem.7b01826 Sodium channel protein type 1 subunit alpha 1
29737846 10.1021/acs.jmedchem.7b01826 Cytochrome P450 3A4 1
29737846 10.1021/acs.jmedchem.7b01826 Cytochrome P450 1A2 1
29737846 10.1021/acs.jmedchem.7b01826 Cytochrome P450 2C9 1
29737846 10.1021/acs.jmedchem.7b01826 Cytochrome P450 2D6 1
29737846 10.1021/acs.jmedchem.7b01826 Nuclear receptor subfamily 1 group I member 2 1

Data from ChEMBL 36 via Core Engine