Compound Detail

CHEMBL414782

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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(=O)[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	CHEMBL414782
Phase	Preclinical
Structure Type	MOL
InChI Key	MVPUNRVYBMTYQV-WBLIHRFOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1971.2

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C82H140FN35O21
MW	1971.24

Activity Summary

EC50 4 meas. best 10.17

Ki 1 meas.

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nociceptin receptor CHEMBL2014	EC50	10.17	10.145	0.1	2
Nociceptin receptor CHEMBL3621	EC50	9.36	9.36	0.4	1
Nociceptin receptor CHEMBL5492	EC50	8.98	8.98	1.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nociceptin receptor	EC50	=	0.06761	nM	10.17	Inhibition of forskolin stimulated cAMP levels in CHO cell membranes expressing ...	15743186
Nociceptin receptor	EC50	=	0.07586	nM	10.12	Agonist potency against GTPgammaS binding in CHO cell membranes expressing the h...	15743186
Nociceptin receptor	EC50	=	0.4365	nM	9.36	Inhibition of electrically evoked contraction of mouse vas deferens	15743186
Nociceptin receptor	EC50	=	1.047	nM	8.98	Inhibition of electrically evoked contraction of guinea pig ileum	15743186

Literature References

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

Data from ChEMBL 36 via Core Engine