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Compound Detail

CHEMBL5964169

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CC(C)Oc1ncc(CN2CCC(COc3cc(F)c(C(=O)NS(C)(=O)=O)cc3C3CC3)CC2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5964169
Phase Preclinical
Structure Type MOL
InChI Key HRRHRSSCWYTCBS-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

554.1
MW (Da)
4.52
ALogP
7
HBA
1
HBD
97.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33ClFN3O5S
MW 554.08
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.33

Activity Summary

IC50 9 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.6 8.6 2.5 1
Unchecked
CHEMBL612545
 IC50 8.6 7.9075 2.5 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.5 nM 8.6 Radioligand Binding Assay: Binding of this radioligand was preformed in 5 mL bor... -
Sodium channel protein type 9 subunit alpha IC50 = 2.5 nM 8.6 Electrophysiological Assay (EP) (In vitro Assay): Patch voltage clamp electrophy... -
Unchecked IC50 = 5.6 nM 8.25 Radioligand Binding Assay: Binding of this radioligand was preformed in 5 mL bor... -
Unchecked IC50 = 5.6 nM 8.25 Radioligand Binding Assay: Binding of this radioligand was preformed in 5 mL bor... -
Unchecked IC50 = 5.6 nM 8.25 Radioligand Binding Assay (EP) (In vitro Assay): Radioligand Binding Studies: Sa... -
Unchecked IC50 = 5.6 nM 8.25 Radioligand Binding Assay (EP) (In vitro Assay): Radioligand Binding Studies: Sa... -
Unchecked IC50 = 6.0 nM 8.22 Radioligand Binding Assay (EP) (In vitro Assay): Radioligand Binding Studies: Sa... -
Unchecked IC50 = 190.0 nM 6.72 Radioligand Binding Assay: Binding of this radioligand was preformed in 5 mL bor... -
Unchecked IC50 = 190.0 nM 6.72 Electrophysiological Assay (EP) (In vitro Assay): Patch voltage clamp electrophy... -

Data from ChEMBL 36 via Core Engine