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Compound Detail

CHEMBL4100413

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O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ncccc2OC(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100413
Phase Preclinical
Structure Type MOL
InChI Key DGULQSWQLJIZCW-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names

Molecular Properties

485.4
MW (Da)
6.68
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H16F5N3O2
MW 485.41
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.47

Activity Summary

IC50 6 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL3414411
 IC50 8.1 8.1 8.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.96 6.75 11.0 2
Sodium channel protein type 9 subunit alpha
CHEMBL3312
 IC50 7.37 6.38 43.0 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 6.66 6.66 220.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 14.0 mL.min-1.g-1 Homo sapiens
CL 81.0 mL.min-1.g-1 Rattus norvegicus
CL 41.17 mL.min-1.kg-1 Rattus norvegicus
CL 1366.67 mL.min-1.kg-1 Rattus norvegicus
F 92.0 % Rattus norvegicus
T1/2 9.7 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 = 8.0 nM 8.1 Inhibition of slow inactivated mouse NaV1.7 expressed in HEK293 cells at -20 mV ... 28684121
Sodium channel protein type 9 subunit alpha IC50 = 11.0 nM 7.96 Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV ... 28684121
Sodium channel protein type 9 subunit alpha IC50 = 43.0 nM 7.37 Inhibition of slow inactivated rat NaV1.7 at -20 mV holding potential after 5 mi... 28684121
Sodium channel protein type 5 subunit alpha IC50 = 220.0 nM 6.66 Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential... 28684121
Sodium channel protein type 9 subunit alpha IC50 = 2900.0 nM 5.54 Inhibition of human NaV1.7 expressed in HEK293 cells at -125 mV holding potentia... 28684121
Sodium channel protein type 9 subunit alpha IC50 = 4100.0 nM 5.39 Inhibition of rat NaV1.7 at -125 mV holding potential yielding 20 to 50% inactiv... 28684121

Literature References

PubMed DOI Target Context # Activities
28684121 10.1016/j.bmcl.2017.06.054 Sodium channel protein type 9 subunit alpha 5
28684121 10.1016/j.bmcl.2017.06.054 Rattus norvegicus 5
28684121 10.1016/j.bmcl.2017.06.054 Unchecked 3
28684121 10.1016/j.bmcl.2017.06.054 Liver 2
28684121 10.1016/j.bmcl.2017.06.054 ADMET 2
28684121 10.1016/j.bmcl.2017.06.054 Sodium channel protein type 5 subunit alpha 1
28684121 10.1016/j.bmcl.2017.06.054 No relevant target 1
28684121 10.1016/j.bmcl.2017.06.054 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine