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Compound Detail

CHEMBL3798228

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O=C(CN1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O)N1CC[C@H](F)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798228
Phase Preclinical
Structure Type MOL
InChI Key VVMSTQZOIKYVBV-HNNXBMFYSA-N
5
Targets
8
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
2.98
ALogP
4
HBA
0
HBD
61.7
PSA (Ų)
0.65
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 C22H21F2N5O2
MW 425.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.93

Activity Summary

IC50 8 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 6.43 6.355 370.0 4
Sodium channel protein type 10 subunit alpha
CHEMBL5451
 IC50 5.43 5.43 3720.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 5.4 5.4 4000.0 1
Sodium channel protein type 3 subunit alpha
CHEMBL5163
 IC50 5.15 5.15 7100.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 5.07 5.07 8600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 28.33 mL.min-1.kg-1 Homo sapiens
CL 48.33 mL.min-1.kg-1 Rattus norvegicus
F 83.0 % Rattus norvegicus
T1/2 1.7 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 = 370.0 nM 6.43 Inhibition of recombinant human Nav1.7 expressed in HEK293F cells preincubated f... 27015369
Sodium channel protein type 9 subunit alpha IC50 = 375.0 nM 6.43 FLIPR Assay: Two days prior to the experiment, frozen HEK293 cells stably expres... -
Sodium channel protein type 9 subunit alpha IC50 = 480.0 nM 6.32 Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding... 27015369
Sodium channel protein type 9 subunit alpha IC50 = 570.0 nM 6.24 Inhibition of human Nav1.7 expressed in HEK293F cells measured at -65 mV holding... 27015369
Sodium channel protein type 10 subunit alpha IC50 = 3720.0 nM 5.43 FLIPR Assay: Two days prior to the experiment, frozen HEK293 cells stably expres... -
Sodium channel protein type 2 subunit alpha IC50 = 4000.0 nM 5.4 Inhibition of recombinant human Nav1.2 expressed in HEK293 cells preincubated fo... 27015369
Sodium channel protein type 3 subunit alpha IC50 = 7100.0 nM 5.15 Inhibition of recombinant human Nav1.3 expressed in HEK293 cells preincubated fo... 27015369
Sodium channel protein type 8 subunit alpha IC50 = 8600.0 nM 5.07 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 Sodium channel protein type 9 subunit alpha 4
27015369 10.1021/acs.jmedchem.6b00063 Plasma 3
27015369 10.1021/acs.jmedchem.6b00063 Liver microsome 2
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