Compound Detail

CHEMBL3609093

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CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CCCCN)NC3=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3609093
Phase	Preclinical
Structure Type	BOTH
InChI Key	GVRGDWHECZKHIP-CINJXCJGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

4054.8

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C169H274N54O48S7
MW	4054.85

Activity Summary

IC50 8 meas. best 10.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Potassium voltage-gated channel subfamily A member 1 CHEMBL2309	IC50	10.85	10.5367	0.0	3
Potassium voltage-gated channel subfamily A member 3 CHEMBL4633	IC50	10.8	10.368	0.0	5

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.3333	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Potassium voltage-gated channel subfamily A member 1	IC50	=	0.014	nM	10.85	Antagonist activity at human Kv1.1 expressed in HEK293 cells assessed as inhibit...	26288216
Potassium voltage-gated channel subfamily A member 3	IC50	=	0.016	nM	10.8	Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibiti...	26288216
Potassium voltage-gated channel subfamily A member 1	IC50	=	0.02	nM	10.7	Antagonist activity at human Kv1.1 expressed in HEK293 cells assessed as inhibit...	26288216
Potassium voltage-gated channel subfamily A member 3	IC50	=	0.037	nM	10.43	Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thap...	26288216
Potassium voltage-gated channel subfamily A member 3	IC50	=	0.039	nM	10.41	Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibiti...	26288216
Potassium voltage-gated channel subfamily A member 3	IC50	=	0.048	nM	10.32	Antagonist activity at Kv1.3 in human whole blood assessed as inhibition of thap...	26288216
Potassium voltage-gated channel subfamily A member 1	IC50	=	0.087	nM	10.06	Antagonist activity at human Kv1.1 expressed in HEK293 cells assessed as inhibit...	26288216
Potassium voltage-gated channel subfamily A member 3	IC50	=	0.132	nM	9.88	Antagonist activity at human Kv1.3 expressed in CHOK1 cells assessed as inhibiti...	26288216

Literature References

PubMed	DOI	Target Context	# Activities
26288216	10.1021/acs.jmedchem.5b00495	Potassium voltage-gated channel subfamily A member 3	5
26288216	10.1021/acs.jmedchem.5b00495	Potassium voltage-gated channel subfamily A member 1	3
26288216	10.1021/acs.jmedchem.5b00495	Unchecked	2
26288216	10.1021/acs.jmedchem.5b00495	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine