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Compound Detail

CHEMBL4854735

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O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccc(F)c(F)c2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4854735
Phase Preclinical
Structure Type MOL
InChI Key ALYSSPGOUMAGSF-QRWLVFNGSA-N
6
Targets
19
Activities
2
Assay Types
13
PK Parameters
20
Publications
0
Known Names

Molecular Properties

581.5
MW (Da)
5.38
ALogP
5
HBA
1
HBD
71.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19F8N3O3S
MW 581.49
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.31

Activity Summary

IC50 18 meas. best 7.92
Ki 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 7.92 7.02 12.0 3
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 7.8 7.32 15.8 7
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 7.05 6.5033 90.0 3
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 6.96 6.8533 110.0 3
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 6.66 6.66 220.0 1
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 Ki 6.43 6.43 370.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.66 5.66 2200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4419.32 ng.hr.mL-1 Mus musculus
AUC 17444.7 ng.hr.mL-1 Mus musculus
CL 15.0 mL.min-1.kg-1 Homo sapiens
CL 13.0 mL.min-1.kg-1 Homo sapiens
CL 14.0 mL.min-1.kg-1 Homo sapiens
CL 65.0 mL.min-1.kg-1 Mus musculus
CL 63.0 mL.min-1.kg-1 Mus musculus
CL 74.0 mL.min-1.kg-1 Mus musculus
CL 3.8 mL.min-1.kg-1 Mus musculus
Cmax 3600.0 nM Mus musculus
F 39.0 % Mus musculus
T1/2 2.6 hr Mus musculus
T1/2 2.7 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 2 subunit alpha IC50 = 12.0 nM 7.92 Inhibition of human Nav1.2 by V1/2 protocol based analysis 34044121
Sodium channel protein type 5 subunit alpha IC50 = 15.8 nM 7.8 Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inhibition of l... 34044121
Sodium channel protein type 5 subunit alpha IC50 = 17.7 nM 7.75 Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inhibition of p... 34044121
Sodium channel protein type 5 subunit alpha IC50 = 39.0 nM 7.41 Inhibition of human Nav1.5 by automated voltage clamp electrophysiology 34044121
Sodium channel protein type 5 subunit alpha IC50 = 44.0 nM 7.36 Inhibition of human Nav1.5 expressed in HEK293 cells by sodium influx assay 34044121
Sodium channel protein type 5 subunit alpha IC50 = 65.0 nM 7.19 Inhibition of human Nav1.5 by automated voltage clamp electrophysiology 34044121
Sodium channel protein type 1 subunit alpha IC50 = 90.0 nM 7.05 Inhibition of human Nav1.1 by V1/2 protocol based analysis 34044121
Sodium channel protein type 8 subunit alpha IC50 = 110.0 nM 6.96 Inhibition of human Nav1.6 expressed in HEK293 cells by sodium influx assay 34044121
Sodium channel protein type 8 subunit alpha IC50 = 110.0 nM 6.96 Inhibition of human Nav1.6 by V1/2 protocol based analysis 34044121
Sodium channel protein type 5 subunit alpha IC50 = 110.0 nM 6.96 Inhibition of human Nav1.5 by V1/2 protocol based analysis 34044121
Sodium channel protein type 5 subunit alpha IC50 = 170.0 nM 6.77 Inhibition of human Nav1.5 by automated voltage clamp electrophysiology 34044121
Sodium channel protein type 9 subunit alpha IC50 = 220.0 nM 6.66 Inhibition of human Nav1.7 expressed in HEK293 cells by sodium flux analysis 34044121
Sodium channel protein type 8 subunit alpha IC50 = 230.0 nM 6.64 Inhibition of human Nav1.6 by whole cell voltage clamp analysis 34044121
Sodium channel protein type 2 subunit alpha IC50 = 270.0 nM 6.57 Inhibition of human Nav1.2 by whole cell voltage clamp analysis 34044121
Sodium channel protein type 2 subunit alpha IC50 = 270.0 nM 6.57 Inhibition of human Nav1.2 expressed in HEK293 cells by sodium influx assay 34044121
Sodium channel protein type 5 subunit alpha Ki = 370.0 nM 6.43 Displacement of [3H]BNZA from Nav1.5 (unknown origin) 34044121
Sodium channel protein type 1 subunit alpha IC50 = 560.0 nM 6.25 Inhibition of human Nav1.1 expressed in HEK293 cells by sodium influx assay 34044121
Sodium channel protein type 1 subunit alpha IC50 = 620.0 nM 6.21 Inhibition of human Nav1.1 by whole cell voltage clamp analysis 34044121
Cytochrome P450 2C9 IC50 = 2200.0 nM 5.66 Inhibition of CYP2C9 (unknown origin) 34044121

Literature References

PubMed DOI Target Context # Activities
34044121 10.1016/j.bmcl.2021.128133 ADMET 17
34044121 10.1016/j.bmcl.2021.128133 Unchecked 10
34044121 10.1016/j.bmcl.2021.128133 Sodium channel protein type 5 subunit alpha 9
34044121 10.1016/j.bmcl.2021.128133 Sodium channel protein type 1 subunit alpha 3
34044121 10.1016/j.bmcl.2021.128133 Sodium channel protein type 2 subunit alpha 3
34044121 10.1016/j.bmcl.2021.128133 Sodium channel protein type 8 subunit alpha 3
34044121 10.1016/j.bmcl.2021.128133 5-hydroxytryptamine receptor 3A 1
34044121 10.1016/j.bmcl.2021.128133 Voltage-gated potassium channel, IKs; KCNQ1(Kv7.1)/KCNE1(MinK) 1
34044121 10.1016/j.bmcl.2021.128133 Kv channel-interacting protein 2/Potassium voltage-gated channel subfamily D member 3 1
34044121 10.1016/j.bmcl.2021.128133 Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 1
34044121 10.1016/j.bmcl.2021.128133 Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 1
34044121 10.1016/j.bmcl.2021.128133 Voltage-gated potassium channel KCNC2 1
34044121 10.1016/j.bmcl.2021.128133 Potassium voltage-gated channel subfamily A member 5 1
34044121 10.1016/j.bmcl.2021.128133 Potassium voltage-gated channel subfamily B member 1 1
34044121 10.1016/j.bmcl.2021.128133 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34044121 10.1016/j.bmcl.2021.128133 Cytochrome P450 2C9 1
34044121 10.1016/j.bmcl.2021.128133 Cytochrome P450 2D6 1
34044121 10.1016/j.bmcl.2021.128133 Cytochrome P450 2C19 1
34044121 10.1016/j.bmcl.2021.128133 Cytochrome P450 3A4 1
34044121 10.1016/j.bmcl.2021.128133 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine