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Compound Detail

CHEMBL2164367

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CC1(C(=O)NCc2ccc(OC(F)(F)F)cc2)c2ccccc2C(=O)N1CCc1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164367
Phase Preclinical
Structure Type MOL
InChI Key LLSVHDOQSGNTLD-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

469.5
MW (Da)
4.21
ALogP
4
HBA
1
HBD
71.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22F3N3O3
MW 469.46
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.09

Activity Summary

IC50 7 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 6.77 5.7375 170.0 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.96 4.96 11000.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.6 4.585 25000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 500.0 mL.min-1.g-1 Homo sapiens
CL 57.0 mL.min-1.g-1 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 = 170.0 nM 6.77 Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells a... 22770500
Sodium channel protein type 9 subunit alpha IC50 = 880.0 nM 6.06 Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells a... 22770500
Sodium channel protein type 9 subunit alpha IC50 = 3600.0 nM 5.44 Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells a... 22770500
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 11000.0 nM 4.96 Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay 22770500
Sodium channel protein type 9 subunit alpha IC50 = 21000.0 nM 4.68 Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells a... 22770500
Sodium channel protein type 5 subunit alpha IC50 = 25000.0 nM 4.6 Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV hold... 22770500
Sodium channel protein type 5 subunit alpha IC50 = 27000.0 nM 4.57 Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV hold... 22770500

Literature References

PubMed DOI Target Context # Activities
22770500 10.1021/jm300623u Sodium channel protein type 9 subunit alpha 7
22770500 10.1021/jm300623u Liver microsomes 6
22770500 10.1021/jm300623u No relevant target 3
22770500 10.1021/jm300623u Voltage-gated inwardly rectifying potassium channel KCNH2 3
22770500 10.1021/jm300623u Sodium channel protein type 5 subunit alpha 3
22770500 10.1021/jm300623u Unchecked 1

Data from ChEMBL 36 via Core Engine