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Compound Detail

CHEMBL3798363

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O=C1NCCN1CCOc1nn(-c2ccccc2F)c2ccc(F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798363
Phase Preclinical
Structure Type MOL
InChI Key CNIKHLHYNGKNJM-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.71
ALogP
4
HBA
1
HBD
59.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16F2N4O2
MW 358.35
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.79

Activity Summary

IC50 6 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 5.72 5.645 1900.0 2
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 5.58 5.58 2600.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 5.55 5.55 2800.0 1
Sodium channel protein type 3 subunit alpha
CHEMBL5163
 IC50 5.47 5.47 3400.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 5.3 5.3 5000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1383.33 mL.min-1.kg-1 Rattus norvegicus
CL 183.33 mL.min-1.kg-1 Homo sapiens
F 17.0 % Rattus norvegicus
T1/2 0.4 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 = 1900.0 nM 5.72 Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated f... 27015369
Sodium channel protein type 2 subunit alpha IC50 = 2600.0 nM 5.58 Inhibition of recombinant human Nav1.2 expressed in HEK293 cells preincubated fo... 27015369
Sodium channel protein type 9 subunit alpha IC50 = 2700.0 nM 5.57 Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding... 27015369
Sodium channel protein type 5 subunit alpha IC50 = 2800.0 nM 5.55 Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell-patch clamp m... 27015369
Sodium channel protein type 3 subunit alpha IC50 = 3400.0 nM 5.47 Inhibition of recombinant human Nav1.3 expressed in HEK293 cells preincubated fo... 27015369
Sodium channel protein type 8 subunit alpha IC50 = 5000.0 nM 5.3 Inhibition of recombinant human Nav1.6 expressed in HEK293 cells preincubated fo... 27015369

Literature References

PubMed DOI Target Context # Activities
27015369 10.1021/acs.jmedchem.6b00063 Rattus norvegicus 5
27015369 10.1021/acs.jmedchem.6b00063 Plasma 4
27015369 10.1021/acs.jmedchem.6b00063 Sodium channel protein type 9 subunit alpha 3
27015369 10.1021/acs.jmedchem.6b00063 Liver microsome 2
27015369 10.1021/acs.jmedchem.6b00063 ADMET 1
27015369 10.1021/acs.jmedchem.6b00063 Sodium channel protein type 5 subunit alpha 1
27015369 10.1021/acs.jmedchem.6b00063 Sodium channel protein type 2 subunit alpha 1
27015369 10.1021/acs.jmedchem.6b00063 Sodium channel protein type 3 subunit alpha 1
27015369 10.1021/acs.jmedchem.6b00063 Sodium channel protein type 8 subunit alpha 1

Data from ChEMBL 36 via Core Engine