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Compound Detail

CHEMBL4285100

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CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(Cl)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285100
Phase Preclinical
Structure Type MOL
InChI Key KFMPJPLODWMESO-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

410.9
MW (Da)
3.35
ALogP
6
HBA
1
HBD
85.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23ClN4O3S
MW 410.93
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.89

Activity Summary

IC50 6 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.7 6.0117 20.0 6

Pharmacokinetic Data

Parameter Value Units Species
CL 12.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 20.0 nM 7.7 Inhibition of inactivated state of recombinant wild type human NaV1.7 expressed ... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 150.0 nM 6.82 Inhibition of inactivated state of recombinant human NaV1.7 Y1537A mutant expres... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 200.0 nM 6.7 Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cel... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 6130.0 nM 5.21 Inhibition of inactivated state of recombinant human NaV1.7 R1605A mutant expres... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 7330.0 nM 5.13 Inhibition of inactivated state of recombinant human NaV1.7 R1602A mutant expres... 29737846
Sodium channel protein type 9 subunit alpha IC50 = 30690.0 nM 4.51 Inhibition of inactivated state of recombinant human NaV1.7 R1608A mutant expres... 29737846

Literature References

PubMed DOI Target Context # Activities
29737846 10.1021/acs.jmedchem.7b01826 Sodium channel protein type 9 subunit alpha 6
29737846 10.1021/acs.jmedchem.7b01826 Unchecked 2
29737846 10.1021/acs.jmedchem.7b01826 No relevant target 2
29737846 10.1021/acs.jmedchem.7b01826 ADMET 1

Data from ChEMBL 36 via Core Engine