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Compound Detail

CHEMBL3893530

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

Basic Information

ChEMBL ID CHEMBL3893530
Phase Preclinical
Structure Type MOL
InChI Key XJNLQAUECWCBNY-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
3.41
ALogP
5
HBA
1
HBD
67.3
PSA (Ų)
0.75
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 C20H18F2N4O2
MW 384.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.58

Activity Summary

IC50 8 meas. best 5.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 7 subunit alpha
CHEMBL3585
 IC50 5.69 5.65 2050.0 2
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 5.62 5.62 2370.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 4.89 4.89 12800.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 4.82 4.82 15000.0 1
Sodium channel protein type 10 subunit alpha
CHEMBL5451
 IC50 4.82 4.82 15100.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.53 4.53 29500.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.48 4.48 33000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16.5 mL.min-1.kg-1 Rattus norvegicus
F 96.0 % Rattus norvegicus
T1/2 3.38 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 7 subunit alpha IC50 = 2050.0 nM 5.69 Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells at -65 mV hol... 35436748
Sodium channel protein type 9 subunit alpha IC50 = 2370.0 nM 5.62 FRET-Based Membrane Potential Assay: Two days prior to the experiment, frozen HE... -
Sodium channel protein type 7 subunit alpha IC50 = 2440.0 nM 5.61 Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for... 35436748
Sodium channel protein type 2 subunit alpha IC50 = 12800.0 nM 4.89 Inhibition of recombinant human Nav1.2 expressed in HEK293 cells incubated for 3... 35436748
Sodium channel protein type 10 subunit alpha IC50 = 15100.0 nM 4.82 FRET-Based Membrane Potential Assay: Two days prior to the experiment, frozen HE... -
Sodium channel protein type 8 subunit alpha IC50 = 15000.0 nM 4.82 Inhibition of human Nav1.8 by FRET based membrane potential assay 35436748
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 29500.0 nM 4.53 Inhibition of hERG channel by electrophysiology 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 15
35436748 10.1016/j.bmc.2022.116743 Sodium channel protein type 7 subunit alpha 2
35436748 10.1016/j.bmc.2022.116743 No relevant target 2
35436748 10.1016/j.bmc.2022.116743 Voltage-gated inwardly rectifying potassium channel KCNH2 1
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
35436748 10.1016/j.bmc.2022.116743 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine