Compound Detail

CHEMBL1627325

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CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1627325
Phase	Preclinical
Structure Type	BOTH
InChI Key	WFRTYDJMZVPQJC-JBOYQHEBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

2243.6

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C97H163N31O28S
MW	2243.63

Activity Summary

EC50 8 meas. best 10.47

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B2 bradykinin receptor CHEMBL3157	EC50	10.47	10.47	0.0	1
Substance-P receptor CHEMBL249	EC50	10.31	10.31	0.0	1
Nociceptin receptor CHEMBL2014	EC50	9.55	9.55	0.3	1
Delta-type opioid receptor CHEMBL236	EC50	8.71	8.71	1.9	1
Kappa-type opioid receptor CHEMBL237	EC50	8.63	8.63	2.3	1
Urotensin-2 receptor CHEMBL3764	EC50	8.46	8.46	3.5	1
Mu-type opioid receptor CHEMBL233	EC50	7.96	7.96	11.0	1
Proteinase-activated receptor 2 CHEMBL5963	EC50	4.5	4.5	31622.8	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B2 bradykinin receptor	EC50	=	0.03388	nM	10.47	Antagonist activity at human recombinant bradykinin 2 receptor expressed in CHO ...	19473027
Substance-P receptor	EC50	=	0.04898	nM	10.31	Antagonist activity at human recombinant NK1 receptor expressed in CHO cells ass...	19473027
Nociceptin receptor	EC50	=	0.2818	nM	9.55	Antagonist activity at human recombinant NOP receptor expressed in CHO cells coe...	19473027
Delta-type opioid receptor	EC50	=	1.95	nM	8.71	Antagonist activity at human recombinant delta opioid receptor expressed in CHO ...	19473027
Kappa-type opioid receptor	EC50	=	2.344	nM	8.63	Antagonist activity at human recombinant kappa opioid receptor expressed in CHO ...	19473027
Urotensin-2 receptor	EC50	=	3.467	nM	8.46	Antagonist activity at human recombinant urotensin 2 receptor expressed in CHO c...	19473027
Mu-type opioid receptor	EC50	=	10.96	nM	7.96	Antagonist activity at human recombinant mu opioid receptor expressed in CHO cel...	19473027
Proteinase-activated receptor 2	EC50	=	31622.78	nM	4.5	Antagonist activity at human recombinant PAR2 expressed in A549 cells assessed a...	19473027

Literature References

PubMed	DOI	Target Context	# Activities
19473027	10.1021/jm900604g	Neuropeptide S receptor	4
19473027	10.1021/jm900604g	Substance-P receptor	2
19473027	10.1021/jm900604g	B2 bradykinin receptor	2
19473027	10.1021/jm900604g	Urotensin-2 receptor	2
19473027	10.1021/jm900604g	Mu-type opioid receptor	2
19473027	10.1021/jm900604g	Delta-type opioid receptor	2
19473027	10.1021/jm900604g	Kappa-type opioid receptor	2
19473027	10.1021/jm900604g	Nociceptin receptor	2
19473027	10.1021/jm900604g	Proteinase-activated receptor 2	2

Data from ChEMBL 36 via Core Engine