Compound Detail

CHEMBL4159169

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C#CC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4159169
Phase	Preclinical
Structure Type	MOL
InChI Key	SUDPJHWRLKPICV-WPQVOQTLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

3686.2

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C155H236BrN47O41S6
MW	3686.19

Activity Summary

IC50 6 meas. best 9.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium channel protein type 9 subunit alpha CHEMBL4296	IC50	9.1	9.1	0.8	1
Sodium channel protein type 9 subunit alpha CHEMBL3414411	IC50	8.29	8.28	5.1	2
Sodium channel protein type 4 subunit alpha CHEMBL2072	IC50	6.98	6.98	104.0	1
Sodium channel protein type 8 subunit alpha CHEMBL5202	IC50	6.98	6.98	104.0	1
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	5.18	5.18	6640.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	16587.85	ng.hr.mL-1	Mus musculus
Cmax	1480.0	nM	Mus musculus
MRT	3.7	hr	Mus musculus
T1/2	4.95	hr	Mus musculus
Tmax	0.5	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium channel protein type 9 subunit alpha	IC50	=	0.8	nM	9.1	Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -12...	30346167
Sodium channel protein type 9 subunit alpha	IC50	=	5.1	nM	8.29	Inhibition of Nav1.7 in C57/BL6 mouse DRG neurons assessed as reduction in TTX s...	30346167
Sodium channel protein type 9 subunit alpha	IC50	=	5.4	nM	8.27	Inhibition of mouse Nav1.7 expressed in HEK293 cells after 10 mins by patchxpres...	30346167
Sodium channel protein type 4 subunit alpha	IC50	=	104.0	nM	6.98	Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -12...	30346167
Sodium channel protein type 8 subunit alpha	IC50	=	104.0	nM	6.98	Inhibition of human Nav1.6 expressed in HEK293 cells at holding potential of -12...	30346167
Sodium channel protein type 5 subunit alpha	IC50	=	6640.0	nM	5.18	Inhibition of human Nav1.5 expressed in HEK293 cells at holding potential of -20...	30346167

Literature References

PubMed	DOI	Target Context	# Activities
30346167	10.1021/acs.jmedchem.8b00736	Mus musculus	11
30346167	10.1021/acs.jmedchem.8b00736	Unchecked	4
30346167	10.1021/acs.jmedchem.8b00736	ADMET	4
30346167	10.1021/acs.jmedchem.8b00736	Sodium channel protein type 9 subunit alpha	3
30346167	10.1021/acs.jmedchem.8b00736	Sodium channel protein type 4 subunit alpha	1
30346167	10.1021/acs.jmedchem.8b00736	Sodium channel protein type 8 subunit alpha	1
30346167	10.1021/acs.jmedchem.8b00736	Sodium channel protein type 5 subunit alpha	1
30346167	10.1021/acs.jmedchem.8b00736	Sodium channel protein type 10 subunit alpha	1

Data from ChEMBL 36 via Core Engine