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Compound Detail

CHEMBL3416937

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CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](Cc4cccc5ccccc45)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3416937
Phase Preclinical
Structure Type BOTH
InChI Key JYYKEMPXQHPLKT-PLOILZSBSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

4139.9
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C184H273N53O45S6
MW 4139.94

Activity Summary

IC50 9 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 8.4 8.3167 4.0 3
Sodium channel protein type 4 subunit alpha
CHEMBL2072
 IC50 6.96 6.8133 110.0 3
Sodium channel protein type 5 subunit alpha
CHEMBL1980
 IC50 6.4 6.1467 400.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium channel protein type 9 subunit alpha IC50 = 4.0 nM 8.4 Inhibition of human NaV1.7 at -140 mV holding potential by whole-cell patch clam... 25658507
Sodium channel protein type 9 subunit alpha IC50 = 4.0 nM 8.4 Inhibition of human Nav1.7 expressed in HEK293 cells by whole cell patch clamp e... 26890998
Sodium channel protein type 9 subunit alpha IC50 = 7.0 nM 8.15 Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inward peak cur... 26890998
Sodium channel protein type 4 subunit alpha IC50 = 110.0 nM 6.96 Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clam... 25658507
Sodium channel protein type 4 subunit alpha IC50 = 110.0 nM 6.96 Inhibition of human Nav1.4 expressed in HEK293 cells by whole cell patch clamp e... 26890998
Sodium channel protein type 4 subunit alpha IC50 = 300.0 nM 6.52 Inhibition of human Nav1.4 expressed in HEK293 cells assessed as inward peak cur... 26890998
Sodium channel protein type 5 subunit alpha IC50 = 400.0 nM 6.4 Inhibition of human NaV1.5 at -140 mV holding potential by whole-cell patch clam... 25658507
Sodium channel protein type 5 subunit alpha IC50 = 400.0 nM 6.4 Inhibition of human Nav1.5 expressed in HEK293 cells by whole cell patch clamp e... 26890998
Sodium channel protein type 5 subunit alpha IC50 = 2300.0 nM 5.64 Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inward peak cur... 26890998

Literature References

PubMed DOI Target Context # Activities
26890998 10.1021/acs.jmedchem.5b01947 Unchecked 3
26890998 10.1021/acs.jmedchem.5b01947 Sodium channel protein type 9 subunit alpha 2
26890998 10.1021/acs.jmedchem.5b01947 Sodium channel protein type 5 subunit alpha 2
26890998 10.1021/acs.jmedchem.5b01947 Sodium channel protein type 4 subunit alpha 2
25658507 10.1021/jm501765v Sodium channel protein type 9 subunit alpha 1
25658507 10.1021/jm501765v Sodium channel protein type 5 subunit alpha 1
25658507 10.1021/jm501765v Sodium channel protein type 4 subunit alpha 1

Data from ChEMBL 36 via Core Engine