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Compound Detail

CHEMBL5284082

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Cc1cn(-c2cncc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5284082
Phase Preclinical
Structure Type MOL
InChI Key AQAQROFTSRFYID-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
3.71
ALogP
5
HBA
1
HBD
81.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15F4N3O3S
MW 441.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.47

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
CHEMBL4630766
 IC50 7.82 7.82 15.0 1
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630765
 IC50 7.4 7.4 40.0 1
Sodium channel protein type 1 subunit alpha/beta-1/beta-2
CHEMBL4630760
 IC50 5.92 5.92 1200.0 1
Sodium channel protein type 5 subunit alpha/beta-1/beta-2
CHEMBL4630763
 IC50 4.5 4.5 32000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 10417.28 ng.hr.mL-1 Mus musculus
CL - - Mus musculus
Cmax 1400.0 nM Mus musculus
F - % Mus musculus
Fu 0.007 - Mus musculus
T1/2 13.5 hr Mus musculus
Tmax 6.0 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/beta-1/beta-2 IC50 = 15.0 nM 7.82 Inhibition of mouse 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 = 40.0 nM 7.4 Inhibition of human 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 = 1200.0 nM 5.92 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 = 32000.0 nM 4.5 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 9
37312847 10.1021/acsmedchemlett.3c00079 Mus musculus 3
37312847 10.1021/acsmedchemlett.3c00079 Sodium channel protein type 9 subunit alpha/beta-1/beta-2 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 Unchecked 1
37312847 10.1021/acsmedchemlett.3c00079 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine