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Compound Detail

CHEMBL2324411

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Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2324411
Phase Preclinical
Structure Type MOL
InChI Key KUEGRSXKAHKHIA-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

465.9
MW (Da)
4.32
ALogP
8
HBA
1
HBD
99.0
PSA (Ų)
0.45
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 C18H13ClFN5O3S2
MW 465.92
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.99

Activity Summary

IC50 8 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.51 7.475 31.0 2
Sodium channel protein type 9 subunit alpha
CHEMBL3312
 IC50 6.91 6.91 124.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 6.83 6.83 149.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 6.67 6.67 216.0 1
Sodium channel protein type 3 subunit alpha
CHEMBL5163
 IC50 6.54 6.54 292.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 6.29 6.29 510.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.82 4.82 15060.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 262.0 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 = 31.0 nM 7.51 Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation ... 28682065
Sodium channel protein type 9 subunit alpha IC50 = 36.0 nM 7.44 Inhibition of NaV1.7 ion channel (unknown origin) 23177785
Sodium channel protein type 9 subunit alpha IC50 = 124.0 nM 6.91 Inhibition of rat NaV1.7 expressed in HEK cells assessed as half inactivation po... 28682065
Sodium channel protein type 2 subunit alpha IC50 = 149.0 nM 6.83 Inhibition of human NaV1.2 expressed in HEK cells assessed as half inactivation ... 28682065
Sodium channel protein type 1 subunit alpha IC50 = 216.0 nM 6.67 Inhibition of human NaV1.1 expressed in HEK cells assessed as half inactivation ... 28682065
Sodium channel protein type 3 subunit alpha IC50 = 292.0 nM 6.54 Inhibition of human NaV1.3 expressed in HEK cells assessed as half inactivation ... 28682065
Sodium channel protein type 8 subunit alpha IC50 = 510.0 nM 6.29 Inhibition of human NaV1.6 expressed in HEK cells assessed as half inactivation ... 28682065
Sodium channel protein type 5 subunit alpha IC50 = 15060.0 nM 4.82 Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation ... 28682065

Literature References

PubMed DOI Target Context # Activities
28682065 10.1021/acs.jmedchem.7b00598 Unchecked 3
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 9 subunit alpha 2
23177785 10.1016/j.bmcl.2012.10.102 Sodium channel protein type 9 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 5 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 1 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 2 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 3 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 8 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Sodium channel protein type 10 subunit alpha 1
28682065 10.1021/acs.jmedchem.7b00598 Cytochrome P450 3A4 1
28682065 10.1021/acs.jmedchem.7b00598 Cytochrome P450 2C9 1
28682065 10.1021/acs.jmedchem.7b00598 Liver 1
28682065 10.1021/acs.jmedchem.7b00598 No relevant target 1

Data from ChEMBL 36 via Core Engine