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Compound Detail

CHEMBL3678173

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Cc1cc(F)ccc1Oc1cc(C(F)(F)F)ccc1C(=O)Nc1cc[nH]c(=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3678173
Phase Preclinical
Structure Type MOL
InChI Key YXHMFJXQQXHKRO-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

406.3
MW (Da)
4.89
ALogP
3
HBA
2
HBD
71.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14F4N2O3
MW 406.33
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.42

Activity Summary

IC50 7 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 10 subunit alpha
CHEMBL4017
 IC50 7.85 7.85 14.0 2
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.85 7.85 14.0 1
Sodium channel protein type 10 subunit alpha
CHEMBL5451
 IC50 7.85 7.85 14.0 1
Unchecked
CHEMBL612545
 IC50 7.85 7.85 14.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 10 subunit alpha IC50 = 14.0 nM 7.85 Electrophysiology Assay: Patch clamp electrophysiology was used to assess the ef... -
Sodium channel protein type 10 subunit alpha IC50 = 14.0 nM 7.85 Electrophysiology Assay: Patch clamp electrophysiology was used to assess the ef... -
Unchecked IC50 = 14.0 nM 7.85 E-VIPR Optical Membrane Potential Assay: Sodium channels are voltage-dependent p... -
Sodium channel protein type 10 subunit alpha IC50 = 14.0 nM 7.85 Electrophysiology Assay: 1) Pre-spotted compounds (in neat DMSO) into compound p... -
Unchecked IC50 = 14.0 nM 7.85 Electrophysiology Assay: Patch clamp electrophysiology was used to assess the ef... -
Unchecked IC50 = 14.0 nM 7.85 Electrophysiology Assay: Patch clamp electrophysiology was used to assess the ef... -
Sodium channel protein type 8 subunit alpha IC50 = 14.0 nM 7.85 Assays for Detecting and Measuring of NaV Inhibition: 1) Pre-spotted compounds (... -

Literature References

PubMed DOI Target Context # Activities
38944398 10.1016/j.bmcl.2024.129862 Mus musculus 2
38350529 10.1016/j.bmcl.2024.129655 Sodium channel protein type 10 subunit alpha 1
38350529 10.1016/j.bmcl.2024.129655 Sodium channel protein type 5 subunit alpha 1
38350529 10.1016/j.bmcl.2024.129655 Unchecked 1
38944398 10.1016/j.bmcl.2024.129862 Unchecked 1

Data from ChEMBL 36 via Core Engine