Compound Detail

CHEMBL583102

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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL583102
Phase	Preclinical
Structure Type	BOTH
InChI Key	FWEMQPXASKKIMV-UILVTTEASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1272.5

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C60H81N13O14S2
MW	1272.52

Activity Summary

EC50 7 meas. best 10.89

Ki 3 meas. best 9.52

IC50 2 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuromedin-K receptor CHEMBL4429	EC50	10.89	8.9267	0.0	6
Neuromedin-K receptor CHEMBL4429	Ki	9.52	9.52	0.3	1
Neuromedin-K receptor CHEMBL3799	EC50	9.22	9.22	0.6	1
Neuromedin-K receptor CHEMBL4429	IC50	8.52	8.22	3.0	2
Substance-K receptor CHEMBL2327	Ki	5.8	5.8	1597.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuromedin-K receptor	EC50	=	0.013	nM	10.89	Agonist activity at NK3R (unknown origin) transfected in CHO cells assessed as c...	23473945
Neuromedin-K receptor	Ki	=	0.3	nM	9.52	Binding affinity to human NK3 receptor	19817444
Neuromedin-K receptor	EC50	=	0.6	nM	9.22	Agonist activity at human NK3 receptor expressed in cells assessed as accumulati...	19817444
Neuromedin-K receptor	EC50	=	0.6	nM	9.22	Agonist activity at guinea pig NK3 receptor expressed in cells assessed as accum...	19817444
Neuromedin-K receptor	EC50	=	0.71	nM	9.15	Agonist activity at wild type human NK3 receptor expressed in HEK293 cells asses...	22574973
Neuromedin-K receptor	EC50	=	2.22	nM	8.65	Agonist activity at human NK3 Y247F mutant expressed in HEK293 cells assessed as...	22574973
Neuromedin-K receptor	IC50	=	3.0	nM	8.52	Displacement of ([125I]-His3, MePhe7)-NKB from NK3R (unknown origin) transfected...	23473945
Neuromedin-K receptor	EC50	=	3.48	nM	8.46	Agonist activity at human NK3 H316W mutant expressed in HEK293 cells assessed as...	22574973
Neuromedin-K receptor	IC50	=	12.0	nM	7.92	Displacement of [125I]His3, MePhe7 from human NK3R expressed in CHO cell membran...	25247671
Neuromedin-K receptor	EC50	=	64.0	nM	7.19	Agonist activity at human NK3R expressed in CHO cells assessed as induction of C...	25247671
Substance-K receptor	Ki	=	1597.0	nM	5.8	Binding affinity to human NK2 receptor	19817444
Substance-K receptor	Ki	=	1597.0	nM	5.8	Binding affinity at human NK2 receptor	22574973

Literature References

PubMed	DOI	Target Context	# Activities
25247671	10.1021/jm500771w	ADMET	13
25247671	10.1021/jm500771w	Serum	7
22574973	10.1021/jm2017072	Neuromedin-K receptor	6
19817444	10.1021/jm900948q	Neuromedin-K receptor	3
22574973	10.1021/jm2017072	Unchecked	2
23473945	10.1016/j.bmc.2013.01.036	Neuromedin-K receptor	2
25247671	10.1021/jm500771w	Neuromedin-K receptor	2
19817444	10.1021/jm900948q	Substance-K receptor	1
22574973	10.1021/jm2017072	Substance-P receptor	1
22574973	10.1021/jm2017072	Substance-K receptor	1
23473945	10.1016/j.bmc.2013.01.036	Substance-K receptor	1
23473945	10.1016/j.bmc.2013.01.036	Substance-P receptor	1
25247671	10.1021/jm500771w	Substance-P receptor	1
25247671	10.1021/jm500771w	Substance-K receptor	1

Data from ChEMBL 36 via Core Engine