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Compound Detail

CHEMBL3341983

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Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(S(=O)(=O)Nc4ncns4)cc3F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3341983
Phase Preclinical
Structure Type MOL
InChI Key CYBITNCPJFQMIJ-UHFFFAOYSA-N
9
Targets
12
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

535.9
MW (Da)
5.45
ALogP
9
HBA
2
HBD
133.2
PSA (Ų)
0.29
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 C21H12ClF2N5O4S2
MW 535.94
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.43

Activity Summary

IC50 12 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 9.7 9.7 0.2 1
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 9.4 9.31 0.4 4
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 8.38 8.38 4.2 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.96 7.96 11.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL3312
 IC50 7.58 7.58 26.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 7.11 7.11 77.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 6.77 6.77 170.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.86 5.86 1380.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.51 5.51 3080.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 96.47 ng.hr.mL-1 Rattus norvegicus
AUC 7235.19 ng.hr.mL-1 Rattus norvegicus
CL 177.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 2900.0 nM Rattus norvegicus
Cmax 5300.0 nM Rattus norvegicus
T1/2 0.13 hr Rattus norvegicus
T1/2 2.2 hr Rattus norvegicus
Tmax 0.06 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 0.2 nM 9.7 Inhibition of Nav1.7 channel in mouse CAD cells by whole-cell patch clamp assay 26985315
Sodium channel protein type 9 subunit alpha IC50 = 0.4 nM 9.4 Inhibition of full length human Nav1.7 channel expressed in HEK cells co-express... 26985315
Sodium channel protein type 9 subunit alpha IC50 = 0.4 nM 9.4 Inhibition of full length human Nav1.7 channel expressed in HEK cells co-express... 26985315
Sodium channel protein type 9 subunit alpha IC50 = 0.6 nM 9.22 Inhibition of Nav1.7 (unknown origin) by PatchXpress method 25060923
Sodium channel protein type 9 subunit alpha IC50 = 0.6 nM 9.22 Electrophysiological Assay (In vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 2 subunit alpha IC50 = 4.2 nM 8.38 Inhibition of full length human Nav1.2 channel expressed in HEK cells co-express... 26985315
Sodium channel protein type 8 subunit alpha IC50 = 11.0 nM 7.96 Inhibition of full length human Nav1.6 channel expressed in HEK cells co-express... 26985315
Sodium channel protein type 9 subunit alpha IC50 = 26.0 nM 7.58 Inhibition of rat Nav1.7 channel by automated voltage clamp analysis 26985315
Cytochrome P450 3A4 IC50 = 77.0 nM 7.11 Inhibition of CYP3A4 in human liver microsomes using testosterone/midazolam as s... 26985315
Cytochrome P450 2C9 IC50 = 170.0 nM 6.77 Inhibition of CYP2C9 in human liver microsomes using warfarin as substrate after... 26985315
Sodium channel protein type 5 subunit alpha IC50 = 1380.0 nM 5.86 Inhibition of full length human Nav1.5 channel expressed in HEK cells co-express... 26985315
Sodium channel protein type 1 subunit alpha IC50 = 3080.0 nM 5.51 Inhibition of full length human Nav1.1 channel expressed in HEK cells co-express... 26985315

Literature References

PubMed DOI Target Context # Activities
26985315 10.1021/acsmedchemlett.5b00447 Rattus norvegicus 10
26985315 10.1021/acsmedchemlett.5b00447 Sodium channel protein type 9 subunit alpha 4
26985315 10.1021/acsmedchemlett.5b00447 Unchecked 3
26985315 10.1021/acsmedchemlett.5b00447 ADMET 2
26985315 10.1021/acsmedchemlett.5b00447 No relevant target 2
26985315 10.1021/acsmedchemlett.5b00447 Voltage-gated inwardly rectifying potassium channel KCNH2 1
26985315 10.1021/acsmedchemlett.5b00447 Sodium channel protein type 3 subunit alpha 1
26985315 10.1021/acsmedchemlett.5b00447 Molecular identity unknown 1
26985315 10.1021/acsmedchemlett.5b00447 Cytochrome P450 2D6 1
26985315 10.1021/acsmedchemlett.5b00447 Cytochrome P450 1A2 1
26985315 10.1021/acsmedchemlett.5b00447 Cytochrome P450 3A4 1
26985315 10.1021/acsmedchemlett.5b00447 Cytochrome P450 2C9 1
25060923 10.1016/j.bmcl.2014.06.038 Sodium channel protein type 9 subunit alpha 1
26985315 10.1021/acsmedchemlett.5b00447 Sodium channel protein type 10 subunit alpha 1
26985315 10.1021/acsmedchemlett.5b00447 Sodium channel protein type 8 subunit alpha 1
26985315 10.1021/acsmedchemlett.5b00447 Sodium channel protein type 4 subunit alpha 1
26985315 10.1021/acsmedchemlett.5b00447 Sodium channel protein type 2 subunit alpha 1
26985315 10.1021/acsmedchemlett.5b00447 Sodium channel protein type 1 subunit alpha 1
26985315 10.1021/acsmedchemlett.5b00447 Sodium channel protein type 5 subunit alpha 1
25060923 10.1016/j.bmcl.2014.06.038 Sodium channel protein type 5 subunit alpha 1

Data from ChEMBL 36 via Core Engine