Compound Detail

CHEMBL3416886

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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](CCSC)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](Cc2c[nH]cn2)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	CHEMBL3416886
Phase	Preclinical
Structure Type	BOTH
InChI Key	TVQFYGIEBVVYRN-PVMFBFNOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

4073.9

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C176H271N53O45S7
MW	4073.90

Activity Summary

IC50 8 meas. best 8.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 7 subunit alpha CHEMBL3585	IC50	8.68	8.68	2.1	1
Sodium channel protein type 9 subunit alpha CHEMBL3414411	IC50	8.44	8.32	3.6	2
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	8.0	8.0	10.0	1
Sodium channel protein type 3 subunit alpha CHEMBL5163	IC50	7.69	7.69	20.3	1
Sodium channel protein type 4 subunit alpha CHEMBL2072	IC50	6.7	6.295	200.0	2
Sodium channel protein type 10 subunit alpha CHEMBL5451	IC50	4.91	4.91	12200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 7 subunit alpha	IC50	=	2.1	nM	8.68	Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology assay	31012583
Sodium channel protein type 9 subunit alpha	IC50	=	3.6	nM	8.44	Inhibition of NaV1.7 in C57BL/6 mouse DRG neurons held at voltage yielding 20% i...	25658507
Sodium channel protein type 9 subunit alpha	IC50	=	6.3	nM	8.2	Inhibition of NaV1.7 in C57BL/6 mouse DRG neurons at -140 mV holding potential b...	25658507
Sodium channel protein type 9 subunit alpha	IC50	=	10.0	nM	8.0	Inhibition of human NaV1.7 at -140 mV holding potential by whole-cell patch clam...	25658507
Sodium channel protein type 3 subunit alpha	IC50	=	20.3	nM	7.69	Inhibition of human NaV1.3 at -140 mV holding potential by whole-cell patch clam...	25658507
Sodium channel protein type 4 subunit alpha	IC50	=	200.0	nM	6.7	Inhibition of human NaV1.4 at -140 mV holding potential by whole-cell patch clam...	25658507
Sodium channel protein type 4 subunit alpha	IC50	=	1300.0	nM	5.89	Inhibition of human Nav1.4 expressed in HEK293 cells by electrophysiology assay	31012583
Sodium channel protein type 10 subunit alpha	IC50	=	12200.0	nM	4.91	Inhibition of human NaV1.8 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 9 subunit alpha	3
25658507	10.1021/jm501765v	Unchecked	2
31012583	10.1021/acs.jmedchem.8b01906	Unchecked	2
25658507	10.1021/jm501765v	Sodium channel protein type 5 subunit alpha	1
25658507	10.1021/jm501765v	Sodium channel protein type 10 subunit alpha	1
25658507	10.1021/jm501765v	Sodium channel protein type 4 subunit alpha	1
25658507	10.1021/jm501765v	Sodium channel protein type 3 subunit alpha	1
31012583	10.1021/acs.jmedchem.8b01906	Sodium channel protein type 7 subunit alpha	1
31012583	10.1021/acs.jmedchem.8b01906	Sodium channel protein type 4 subunit alpha	1
31012583	10.1021/acs.jmedchem.8b01906	Sodium channel protein type 5 subunit alpha	1

Data from ChEMBL 36 via Core Engine