Compound Detail

CHEMBL2402969

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N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@H](C(N)=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	CHEMBL2402969
Phase	Preclinical
Structure Type	BOTH
InChI Key	PRXVBAUMWHTDJW-FMSJUDGMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1884.2

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C70H106N28O22S6
MW	1884.19

Activity Summary

IC50 1 meas. best 6.34

Kd 1 meas. best 8.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 2 subunit alpha CHEMBL3399	Kd	8.28	8.28	5.3	1
Unchecked CHEMBL612545	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 2 subunit alpha	Kd	=	5.3	nM	8.28	Binding affinity to rat voltage-gated sodium channel Nav1.2 expressed in Xenopus...	23707919
Unchecked	IC50	=	460.0	nM	6.34	Inhibition of Nav1.2/Nav1.4 (unknown origin) expressed in Xenopus laevis oocytes...	31986036

Literature References

PubMed	DOI	Target Context	# Activities
23707919	10.1016/j.ejmech.2013.04.041	Sodium channel protein type 2 subunit alpha	2
23707919	10.1016/j.ejmech.2013.04.041	Unchecked	2
31986036	10.1021/acs.jmedchem.9b01409	Unchecked	1

Data from ChEMBL 36 via Core Engine