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Compound Detail

CHEMBL3678194

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Cc1cc(F)ccc1Oc1ccc(C(F)(F)F)cc1C(=O)Nc1cc[nH]c(=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3678194
Phase Preclinical
Structure Type MOL
InChI Key SXHSUVHECGYYMY-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
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 12 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 10 subunit alpha
CHEMBL4017
 IC50 7.77 7.5133 17.0 3
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.77 7.385 17.0 2
Sodium channel protein type 10 subunit alpha
CHEMBL5451
 IC50 7.77 7.385 17.0 2
Unchecked
CHEMBL612545
 IC50 7.77 7.462 17.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 10 subunit alpha IC50 = 17.0 nM 7.77 Electrophysiology Assay: Patch clamp electrophysiology was used to assess the ef... -
Sodium channel protein type 10 subunit alpha IC50 = 17.0 nM 7.77 Electrophysiology Assay: Patch clamp electrophysiology was used to assess the ef... -
Unchecked IC50 = 17.0 nM 7.77 E-VIPR Optical Membrane Potential Assay: Sodium channels are voltage-dependent p... -
Sodium channel protein type 10 subunit alpha IC50 = 17.0 nM 7.77 Electrophysiology Assay: 1) Pre-spotted compounds (in neat DMSO) into compound p... -
Unchecked IC50 = 17.0 nM 7.77 Electrophysiology Assay: Patch clamp electrophysiology was used to assess the ef... -
Unchecked IC50 = 17.0 nM 7.77 Electrophysiology Assay: Patch clamp electrophysiology was used to assess the ef... -
Sodium channel protein type 8 subunit alpha IC50 = 17.0 nM 7.77 Assays for Detecting and Measuring of NaV Inhibition: 1) Pre-spotted compounds (... -
Sodium channel protein type 10 subunit alpha IC50 = 99.0 nM 7.0 Electrophysiology Assay: Patch clamp electrophysiology was used to assess the ef... -
Unchecked IC50 = 99.0 nM 7.0 E-VIPR Optical Membrane Potential Assay: Sodium channels are voltage-dependent p... -
Sodium channel protein type 10 subunit alpha IC50 = 99.0 nM 7.0 Electrophysiology Assay: 1) Pre-spotted compounds (in neat DMSO) into compound p... -
Unchecked IC50 = 99.0 nM 7.0 Electrophysiology Assay: Patch clamp electrophysiology was used to assess the ef... -
Sodium channel protein type 8 subunit alpha IC50 = 99.0 nM 7.0 Assays for Detecting and Measuring of NaV Inhibition: 1) Pre-spotted compounds (... -

Data from ChEMBL 36 via Core Engine