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Compound Detail

CHEMBL3957193

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O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3957193
Phase Preclinical
Structure Type MOL
InChI Key PSKAASYIVOPYMH-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.49
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17F3N4O2
MW 402.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.75

Activity Summary

IC50 9 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 7 subunit alpha
CHEMBL3585
 IC50 6.04 5.985 920.0 2
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 6.04 6.04 911.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 5.81 5.81 1550.0 1
Sodium channel protein type 10 subunit alpha
CHEMBL5451
 IC50 5.81 5.81 1550.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 5.18 5.18 6600.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.89 4.795 12900.0 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.48 4.48 33000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.33 mL.min-1.kg-1 Rattus norvegicus
F 98.0 % Rattus norvegicus
T1/2 12.8 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 = 911.0 nM 6.04 FRET-Based Membrane Potential Assay: Two days prior to the experiment, frozen HE... -
Sodium channel protein type 7 subunit alpha IC50 = 920.0 nM 6.04 Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for... 35436748
Sodium channel protein type 7 subunit alpha IC50 = 1170.0 nM 5.93 Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells at -65 mV hol... 35436748
Sodium channel protein type 10 subunit alpha IC50 = 1550.0 nM 5.81 FRET-Based Membrane Potential Assay: Two days prior to the experiment, frozen HE... -
Sodium channel protein type 8 subunit alpha IC50 = 1550.0 nM 5.81 Inhibition of human Nav1.8 by FRET based membrane potential assay 35436748
Sodium channel protein type 2 subunit alpha IC50 = 6600.0 nM 5.18 Inhibition of recombinant human Nav1.2 expressed in HEK293 cells incubated for 3... 35436748
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12900.0 nM 4.89 Inhibition of hERG channel by electrophysiology 35436748
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 20000.0 nM 4.7 Inhibition of hERG channel by manual electrophysiology method 35436748
Sodium channel protein type 5 subunit alpha IC50 = 33000.0 nM 4.48 Inhibition of human Nav 1.5 expressed in HEK293 cells at -90 mV holding potentia... 35436748

Literature References

PubMed DOI Target Context # Activities
35436748 10.1016/j.bmc.2022.116743 ADMET 13
35436748 10.1016/j.bmc.2022.116743 Sodium channel protein type 7 subunit alpha 2
35436748 10.1016/j.bmc.2022.116743 Voltage-gated inwardly rectifying potassium channel KCNH2 2
35436748 10.1016/j.bmc.2022.116743 No relevant target 2
35436748 10.1016/j.bmc.2022.116743 Rattus norvegicus 2
35436748 10.1016/j.bmc.2022.116743 Sodium channel protein type 5 subunit alpha 1
35436748 10.1016/j.bmc.2022.116743 Sodium channel protein type 8 subunit alpha 1
35436748 10.1016/j.bmc.2022.116743 Sodium channel protein type 2 subunit alpha 1

Data from ChEMBL 36 via Core Engine