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Compound Detail

CHEMBL5286433

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Cc1cn(-c2cncc(C(F)(F)F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5286433
Phase Preclinical
Structure Type MOL
InChI Key IEMVZIXARQGLOW-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
7
PK Parameters
12
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
3.57
ALogP
5
HBA
1
HBD
81.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16F3N3O3S
MW 423.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.37

Activity Summary

IC50 4 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630765
 IC50 7.82 7.82 15.0 1
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630766
 IC50 7.21 7.21 61.0 1
Sodium channel protein type 1 subunit alpha/beta-1/beta-2
CHEMBL4630760
 IC50 5.18 5.18 6600.0 1
Sodium channel protein type 5 subunit alpha/beta-1/beta-2
CHEMBL4630763
 IC50 4.85 4.85 14000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 17571.93 ng.hr.mL-1 Mus musculus
CL 1.01 mL.min-1.kg-1 Mus musculus
Cmax 2300.0 nM Mus musculus
F 117.0 % Mus musculus
Fu 0.005 - Mus musculus
T1/2 17.0 hr Mus musculus
Tmax 3.3 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/beta-1/beta-2 IC50 = 15.0 nM 7.82 Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inh... 37312847
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 IC50 = 61.0 nM 7.21 Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inh... 37312847
Sodium channel protein type 1 subunit alpha/beta-1/beta-2 IC50 = 6600.0 nM 5.18 Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inh... 37312847
Sodium channel protein type 5 subunit alpha/beta-1/beta-2 IC50 = 14000.0 nM 4.85 Inhibition of human Nav1.5/beta1/2 transfected in HEK293-A cells assessed as inh... 37312847

Literature References

PubMed DOI Target Context # Activities
37312847 10.1021/acsmedchemlett.3c00079 ADMET 10
37312847 10.1021/acsmedchemlett.3c00079 Mus musculus 4
37312847 10.1021/acsmedchemlett.3c00079 Sodium channel protein type 9 subunit alpha/beta-1/beta-2 2
37312847 10.1021/acsmedchemlett.3c00079 Unchecked 2
37312847 10.1021/acsmedchemlett.3c00079 No relevant target 2
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
37312847 10.1021/acsmedchemlett.3c00079 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37312847 10.1021/acsmedchemlett.3c00079 Cytochrome P450 1A2 1
37312847 10.1021/acsmedchemlett.3c00079 Cytochrome P450 2C9 1
37312847 10.1021/acsmedchemlett.3c00079 Cytochrome P450 2D6 1
37312847 10.1021/acsmedchemlett.3c00079 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine