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Compound Detail

CHEMBL4544968

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COC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4544968
Phase Preclinical
Structure Type MOL
InChI Key HAHBYABDAIXZLF-INIZCTEOSA-N
5
Targets
7
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

441.9
MW (Da)
4.54
ALogP
6
HBA
2
HBD
80.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17ClFN3O3S2
MW 441.94
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.95

Activity Summary

IC50 6 meas. best 7.4
EC50 1 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SCN8A/SCN1B
CHEMBL4523671
 IC50 7.4 7.4 40.0 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 7.36 7.085 44.0 2
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 6.38 6.38 420.0 1
Sodium channel protein type 1 subunit alpha
CHEMBL1845
 IC50 5.72 5.41 1886.0 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.59 4.59 25662.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1327.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SCN8A/SCN1B IC50 = 40.0 nM 7.4 Inhibition of recombinant human full length Nav1.6 co-expressed with human SCN1B... 31525968
Sodium channel protein type 8 subunit alpha IC50 = 44.0 nM 7.36 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 8 subunit alpha IC50 = 156.0 nM 6.81 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Nuclear receptor subfamily 1 group I member 2 EC50 = 420.0 nM 6.38 Agonist activity at PXR in human DPX2 cells after 24 hrs by luciferase reporter ... 31525968
Sodium channel protein type 1 subunit alpha IC50 = 1886.0 nM 5.72 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -
Sodium channel protein type 1 subunit alpha IC50 = 7967.0 nM 5.1 Electrophysiological Assay (In Vitro Assay): Patch voltage clamp electrophysiolo... -
Sodium channel protein type 5 subunit alpha IC50 = 25662.0 nM 4.59 Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use o... -

Literature References

PubMed DOI Target Context # Activities
31525968 10.1021/acs.jmedchem.9b01032 ADMET 3
31525968 10.1021/acs.jmedchem.9b01032 Nuclear receptor subfamily 1 group I member 2 2
31525968 10.1021/acs.jmedchem.9b01032 SCN8A/SCN1B 1
31525968 10.1021/acs.jmedchem.9b01032 Unchecked 1
31525968 10.1021/acs.jmedchem.9b01032 No relevant target 1

Data from ChEMBL 36 via Core Engine