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Compound Detail

CHEMBL4637917

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O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4637917
Phase Preclinical
Structure Type MOL
InChI Key PJJRXLNEXFKPRZ-LJQANCHMSA-N
2
Targets
6
Activities
1
Assay Types
21
PK Parameters
8
Publications
0
Known Names

Molecular Properties

530.5
MW (Da)
5.41
ALogP
6
HBA
1
HBD
94.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18F4N4O3S
MW 530.50
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.03

Activity Summary

IC50 6 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.92 7.92 12.0 1
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.8 7.186 15.9 5

Pharmacokinetic Data

Parameter Value Units Species
AUC 6366.0 ng.hr.mL-1 Mus musculus
AUC 90715.5 ng.hr.mL-1 Mus musculus
AUC 7957.5 ng.hr.mL-1 Rattus norvegicus
AUC 58885.5 ng.hr.mL-1 Rattus norvegicus
AUC 37135.0 ng.hr.mL-1 Canis lupus familiaris
AUC 115649.0 ng.hr.mL-1 Canis lupus familiaris
CL 2.6 mL.min-1.kg-1 Mus musculus
CL 2.0 mL.min-1.kg-1 Rattus norvegicus
CL 0.3 mL.min-1.kg-1 Canis lupus familiaris
Cmax 2000.0 nM Mus musculus
Cmax 17000.0 nM Mus musculus
Cmax 1700.0 nM Rattus norvegicus
Cmax 6600.0 nM Rattus norvegicus
Cmax 5700.0 nM Canis lupus familiaris
Cmax 14000.0 nM Canis lupus familiaris
F 100.0 % Mus musculus
F 74.0 % Rattus norvegicus
F 78.0 % Canis lupus familiaris
T1/2 3.2 hr Mus musculus
T1/2 9.8 hr Rattus norvegicus
T1/2 24.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12.0 nM 7.92 Rubidium efflux assay: HEK-293 cells overexpressing the channel of interest were... -
Sodium channel protein type 9 subunit alpha IC50 = 15.9 nM 7.8 Inhibition of human Nav1.7 expressed in HEK293 cells assessed as V1/2 of slow in... 32368909
Sodium channel protein type 9 subunit alpha IC50 = 21.0 nM 7.68 Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as redu... 32368909
Sodium channel protein type 9 subunit alpha IC50 = 34.3 nM 7.46 Use-dependent inhibition of human Nav1.7 expressed in HEK293 cells at 25 pulse 1... 32368909
Sodium channel protein type 9 subunit alpha IC50 = 44.4 nM 7.35 Inhibition of human Nav1.7 expressed in HEK293 cells assessed as V1/2 of fast in... 32368909
Sodium channel protein type 9 subunit alpha IC50 = 2280.0 nM 5.64 Inhibition of human Nav1.7 at resting state expressed in HEK293 cells at -120 mV... 32368909

Literature References

PubMed DOI Target Context # Activities
32368909 10.1021/acs.jmedchem.0c00361 ADMET 38
32368909 10.1021/acs.jmedchem.0c00361 Sodium channel protein type 9 subunit alpha 5
32368909 10.1021/acs.jmedchem.0c00361 Sodium channel protein type 5 subunit alpha 3
32368909 10.1021/acs.jmedchem.0c00361 Mus musculus 3
32368909 10.1021/acs.jmedchem.0c00361 No relevant target 2
32368909 10.1021/acs.jmedchem.0c00361 Cytochrome P450 3A4 2
32368909 10.1021/acs.jmedchem.0c00361 Cytochrome P450 2C9 2
32368909 10.1021/acs.jmedchem.0c00361 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine