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Compound Detail

CHEMBL4460464

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CC(C)COc1ccc(-c2nn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)c(F)cc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4460464
Phase Preclinical
Structure Type MOL
InChI Key FJKQUKONXVRWFW-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
3.03
ALogP
7
HBA
1
HBD
103.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23FN4O4S
MW 446.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.66

Activity Summary

IC50 3 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.37 7.36 43.0 2
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 4.96 4.96 11000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu - - Homo sapiens
Fu 0.011 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 43.0 nM 7.37 Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holdi... 30576602
Sodium channel protein type 9 subunit alpha IC50 = 45.0 nM 7.35 Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV ho... 30576602
Sodium channel protein type 5 subunit alpha IC50 = 11000.0 nM 4.96 Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV ho... 30576602

Literature References

PubMed DOI Target Context # Activities
30576602 10.1021/acs.jmedchem.8b01550 ADMET 8
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 9 subunit alpha 2
30576602 10.1021/acs.jmedchem.8b01550 No relevant target 2
30576602 10.1021/acs.jmedchem.8b01550 Cytochrome P450 2B6 2
30576602 10.1021/acs.jmedchem.8b01550 Cytochrome P450 2C8 2
30576602 10.1021/acs.jmedchem.8b01550 Cytochrome P450 2C9 2
30576602 10.1021/acs.jmedchem.8b01550 Cytochrome P450 2C19 2
30576602 10.1021/acs.jmedchem.8b01550 Cytochrome P450 2D6 2
30576602 10.1021/acs.jmedchem.8b01550 Cytochrome P450 3A4 2
30576602 10.1021/acs.jmedchem.8b01550 Sodium channel protein type 5 subunit alpha 1

Data from ChEMBL 36 via Core Engine