Compound Detail

CHEMBL4524078

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N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]2CSSC[C@@H]3NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(=O)N[C@H](C(=O)O)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4524078
Phase	Preclinical
Structure Type	MOL
InChI Key	RBQRPVYHDUYUMZ-HXUJBDNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1885.2

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C70H105N27O23S6
MW	1885.18

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 4 subunit alpha CHEMBL2072	IC50	7.7	7.7	20.0	1
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	6.34	6.34	460.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 4 subunit alpha	IC50	=	20.0	nM	7.7	Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clam...	25658507
Sodium channel protein type 9 subunit alpha	IC50	=	460.0	nM	6.34	Inhibition of human NaV1.7 at -140 mV holding potential by whole-cell patch clam...	25658507

Literature References

PubMed	DOI	Target Context	# Activities
25658507	10.1021/jm501765v	Sodium channel protein type 5 subunit alpha	1
25658507	10.1021/jm501765v	Sodium channel protein type 9 subunit alpha	1
25658507	10.1021/jm501765v	Sodium channel protein type 4 subunit alpha	1

Data from ChEMBL 36 via Core Engine