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Compound Detail

CHEMBL5794376

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Cc1cccc(CN2CC[C@@H](Nc3cc(F)c(S(=O)(=O)Nc4nccs4)cc3Cl)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5794376
Phase Preclinical
Structure Type MOL
InChI Key SNOOPGKUOHRVSG-MRXNPFEDSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

481.0
MW (Da)
4.73
ALogP
6
HBA
2
HBD
74.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClFN4O2S2
MW 481.02
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.52

Activity Summary

IC50 12 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.41 7.014 39.0 5
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.91 5.855 1245.0 2
Unchecked
CHEMBL612545
 IC50 5.91 5.616 1245.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 8 subunit alpha IC50 = 39.0 nM 7.41 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 39.0 nM 7.41 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 8 subunit alpha IC50 = 39.0 nM 7.41 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 8 subunit alpha IC50 = 381.0 nM 6.42 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 8 subunit alpha IC50 = 381.0 nM 6.42 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 1245.0 nM 5.91 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Unchecked IC50 = 1245.0 nM 5.91 Electrophysiological Assay: Patch voltage clamp electrophysiology allows for the... -
Sodium channel protein type 1 subunit alpha IC50 = 1245.0 nM 5.91 Electrophysiological Assay (In Vitro Assay): Sodium currents were measured using... -
Sodium channel protein type 1 subunit alpha IC50 = 1588.0 nM 5.8 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 1588.0 nM 5.8 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -
Unchecked IC50 = 5913.0 nM 5.23 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Unchecked IC50 = 5913.0 nM 5.23 In Vitro Assay: In general, Trex HEK293 cells were stably transfected with an in... -

Data from ChEMBL 36 via Core Engine