Compound Detail

CHEMBL442297

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C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)N(N)N)C(=O)NN

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL442297
Phase	Preclinical
Structure Type	MOL
InChI Key	RONPEYBYZVADRG-OJQBRUKQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1957.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C82H142FN35O20
MW	1957.26

Activity Summary

EC50 3 meas. best 9.68

Ki 1 meas. best 10.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nociceptin receptor CHEMBL2014	Ki	10.7	10.7	0.0	1
Nociceptin receptor CHEMBL2014	EC50	9.68	9.6	0.2	2
Nociceptin receptor CHEMBL3621	EC50	8.99	8.99	1.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nociceptin receptor	Ki	=	0.01995	nM	10.7	Receptor binding affinity for recombinant human N/OFQ peptide receptor (NOP) exp...	15743186
Nociceptin receptor	EC50	=	0.2089	nM	9.68	Agonist potency against GTPgammaS binding in CHO cell membranes expressing the h...	15743186
Nociceptin receptor	EC50	=	0.302	nM	9.52	Inhibition of forskolin stimulated cAMP levels in CHO cell membranes expressing ...	15743186
Nociceptin receptor	EC50	=	1.023	nM	8.99	Inhibition of electrically evoked contraction of mouse vas deferens	15743186

Literature References

PubMed	DOI	Target Context	# Activities
15743186	10.1021/jm040106v	Nociceptin receptor	13

Data from ChEMBL 36 via Core Engine