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Compound Detail

CHEMBL2164373

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O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCC(F)(F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164373
Phase Preclinical
Structure Type MOL
InChI Key WUWWZGBSJORNNV-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
17
PK Parameters
11
Publications
0
Known Names

Molecular Properties

468.4
MW (Da)
4.98
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.63
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 C23H21F5N2O3
MW 468.42
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.78

Activity Summary

IC50 7 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL3312
 IC50 7.13 7.13 74.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.04 6.29 92.0 4
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.85 4.85 14000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.85 4.85 14000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1124.21 ng.hr.mL-1 Rattus norvegicus
AUC 936.84 ng.hr.mL-1 Rattus norvegicus
AUC 3044.73 ng.hr.mL-1 Rattus norvegicus
CL 21.0 mL.min-1.kg-1 Rattus norvegicus
CL 27.0 mL.min-1.g-1 Homo sapiens
CL 10.0 mL.min-1.g-1 Homo sapiens
CL 20.0 mL.min-1.g-1 Homo sapiens
CL 13.0 mL.min-1.g-1 Rattus norvegicus
CL 10.0 mL.min-1.g-1 Rattus norvegicus
CL 15.0 mL.min-1.g-1 Rattus norvegicus
Cmax 300.0 nM Rattus norvegicus
Cmax 500.0 nM Rattus norvegicus
F 80.0 % Rattus norvegicus
Fu 0.03 - Rattus norvegicus
T1/2 4.1 hr Rattus norvegicus
T1/2 5.9 hr Rattus norvegicus
Tmax 3.7 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 = 74.0 nM 7.13 Inhibition of recombinant rat NaV1.7 alpha subunit expressed in HEK293 cells at ... 22770500
Sodium channel protein type 9 subunit alpha IC50 = 92.0 nM 7.04 Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells a... 22770500
Sodium channel protein type 9 subunit alpha IC50 = 110.0 nM 6.96 Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells a... 22770500
Sodium channel protein type 9 subunit alpha IC50 = 1000.0 nM 6.0 Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells a... 22770500
Sodium channel protein type 9 subunit alpha IC50 = 6900.0 nM 5.16 Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells a... 22770500
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 14000.0 nM 4.85 Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay 22770500
Sodium channel protein type 5 subunit alpha IC50 = 14000.0 nM 4.85 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 Rattus norvegicus 11
22770500 10.1021/jm300623u Sodium channel protein type 9 subunit alpha 7
22770500 10.1021/jm300623u Liver microsomes 6
22770500 10.1021/jm300623u Unchecked 4
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 NON-PROTEIN TARGET 3
- 10.6019/CHEMBL3301361 ADMET 2
22770500 10.1021/jm300623u Sodium channel protein type 2 subunit alpha 1
22770500 10.1021/jm300623u Plasma 1

Data from ChEMBL 36 via Core Engine