Compound Detail

CHEMBL396460

NOCICEPTIN

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL396460
Name	NOCICEPTIN
Phase	Preclinical
Structure Type	BOTH
InChI Key	PULGYDLMFSFVBL-SMFNREODSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1809.1

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C79H129N27O22
MW	1809.07

Activity Summary

EC50 41 meas. best 11.0

Ki 25 meas. best 10.31

IC50 22 meas. best 10.08

Kd 7 meas. best 10.06

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nociceptin receptor CHEMBL2014	EC50	11.0	9.0204	0.0	23
Nociceptin receptor CHEMBL2014	Ki	10.31	9.6669	0.0	16
Nociceptin receptor CHEMBL2014	IC50	10.08	9.1591	0.1	11
Nociceptin receptor CHEMBL4503	Kd	10.06	9.538	0.1	5
Nociceptin receptor CHEMBL2014	Kd	10.04	9.88	0.1	2
Unchecked CHEMBL612545	Ki	9.96	9.96	0.1	1
Nociceptin receptor CHEMBL4503	IC50	9.66	9.2656	0.2	9
Unchecked CHEMBL612545	IC50	9.28	9.225	0.5	2
Nociceptin receptor CHEMBL4503	EC50	8.96	7.9133	1.1	9
Nociceptin receptor CHEMBL5492	EC50	8.28	8.165	5.2	2
Nociceptin receptor CHEMBL3621	EC50	8.27	7.905	5.4	4
Mus musculus CHEMBL375	EC50	7.84	7.84	14.4	2
Kappa-type opioid receptor CHEMBL237	EC50	7.11	7.11	78.5	1
Kappa-type opioid receptor CHEMBL237	Ki	6.83	6.325	147.0	2
Mu-type opioid receptor CHEMBL233	Ki	6.57	6.15	270.0	3
Delta-type opioid receptor CHEMBL236	Ki	5.55	5.535	2846.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.2167	hr	-
T1/2	8.0	hr	-
T1/2	1.0	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nociceptin receptor	EC50	=	0.01	nM	11.0	Agonist activity at human NOP receptor expressed in CHO-K1 cells assessed as dec...	36084534
Nociceptin receptor	Ki	=	0.04898	nM	10.31	Binding affinity for recombinant human N/OFQ peptide receptor (NOP) expressed in...	15743186
Nociceptin receptor	Ki	=	0.06	nM	10.22	Binding affinity for human nociceptin (NOP) receptor using [3H]N/OFQ as radiolig...	14684324
Nociceptin receptor	EC50	=	0.08	nM	10.1	Compound was evaluated for increase in [35S]GTP-gamma-S, binding for human ORL1 ...	12372523
Nociceptin receptor	Ki	=	0.08	nM	10.1	Displacement of [3H]N/OFQ from human NOP receptor expressed in CHO cells after 6...	21866885
Nociceptin receptor	IC50	=	0.084	nM	10.08	Displacement of [3H]]isoVa-RYYRIK-NH2 from human ORL1 receptor high affinity bin...	25284251
Nociceptin receptor	Kd	=	0.088	nM	10.06	Binding affinity to recombinant ORL1 receptor Gln205Ala mutant expressed in COS7...	19879767
Nociceptin receptor	EC50	=	0.09	nM	10.05	Agonist activity as stimulation of [35S]-GTP-gamma binding to human Opioid recep...	15380196
Nociceptin receptor	Kd	=	0.092	nM	10.04	Binding affinity to recombinant ORL1 receptor expressed in COS7 cells by saturat...	19879767
Nociceptin receptor	Kd	=	0.1	nM	10.0	Compound was tested for inhibition against binding of radioligand [leucyl-3H]-OF...	10782696
Nociceptin receptor	Ki	=	0.1	nM	10.0	Binding affinity for opioid receptor like type, human Opioid receptor like 1 exp...	12431062
Unchecked	Ki	=	0.11	nM	9.96	Binding affinity to NOP receptor (unknown origin) assessed as inhibition constan...	28849908
Nociceptin receptor	EC50	=	0.1148	nM	9.94	Inhibition of forskolin stimulated cAMP levels in CHO cell membranes expressing ...	15743186
Nociceptin receptor	Ki	=	0.12	nM	9.92	Displacement of [3H]N/OFQ from human nociceptin opioid receptor transfected in C...	24657054
Nociceptin receptor	Ki	=	0.13	nM	9.89	Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK2...	18232652
Nociceptin receptor	Ki	=	0.18	nM	9.74	Inhibition of [3H]nociceptin binding to human Opioid receptor like 1	15380196
Nociceptin receptor	EC50	=	0.19	nM	9.72	Agonist activity at human NOR expressed in CHO-K1 cells assessed as decrease in ...	38810170
Nociceptin receptor	Kd	=	0.19	nM	9.72	Binding affinity to human ORL1 receptor expressed in African green monkey COS7 c...	25284251
Nociceptin receptor	EC50	=	0.2089	nM	9.68	Agonist activity at human recombinant NOP receptor expressed in CHO cells co-exp...	-
Nociceptin receptor	IC50	=	0.21	nM	9.68	Displacement of [3H]nociceptin from recombinant ORL1 receptor expressed in COS7 ...	19879767

Literature References

PubMed	DOI	Target Context	# Activities
19879767	10.1016/j.bmc.2009.10.026	Nociceptin receptor	46
17490886	10.1016/j.bmc.2007.04.026	Nociceptin receptor	13
15743186	10.1021/jm040106v	Nociceptin receptor	13
20875743	10.1016/j.bmc.2010.07.034	Rattus norvegicus	12
25284251	10.1016/j.bmc.2014.09.018	Nociceptin receptor	9
36084534	10.1016/j.ejmech.2022.114728	Delta-type opioid receptor	5
36084534	10.1016/j.ejmech.2022.114728	Mu-type opioid receptor	5
18068993	10.1016/j.bmc.2007.11.043	Nociceptin receptor	5
36084534	10.1016/j.ejmech.2022.114728	Nociceptin receptor	5
38810170	10.1021/acs.jmedchem.4c00333	Kappa-type opioid receptor	4
18818087	10.1016/j.bmc.2008.09.014	ADMET	3
9719588	10.1021/jm970805q	Mus musculus	3
14684324	10.1016/j.bmcl.2003.09.068	Nociceptin receptor	3
12431062	10.1021/jm020078l	Nociceptin receptor	3
15380196	10.1016/j.bmcl.2004.08.001	Nociceptin receptor	3
19125610	10.1021/jm7012979	Nociceptin receptor	3
19125610	10.1021/jm7012979	Delta-type opioid receptor	3
19125610	10.1021/jm7012979	Kappa-type opioid receptor	3
21866885	10.1021/jm2003238	Nociceptin receptor	3
21067234	10.1021/jm101139f	Nociceptin receptor	3

Data from ChEMBL 36 via Core Engine