Compound Detail

CHEMBL384584

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CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL384584
Phase	Preclinical
Structure Type	BOTH
InChI Key	WZHQALIQGVYQGG-DTQUPHKSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1362.7

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C63H103N21O13
MW	1362.65

Activity Summary

Ki 11 meas. best 10.52

IC50 8 meas. best 9.66

Kd 1 meas. best 7.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL3952	Ki	10.52	9.588	0.0	5
Opioid receptors; mu/kappa/delta CHEMBL2095181	IC50	9.66	9.66	0.2	1
Cavia porcellus CHEMBL369	IC50	9.66	9.66	0.2	1
Mu-type opioid receptor CHEMBL270	Ki	9.62	9.16	0.2	2
Mu-type opioid receptor CHEMBL4354	Ki	9.62	9.62	0.2	1
Kappa-type opioid receptor CHEMBL3952	IC50	9.59	8.4167	0.3	3
Delta-type opioid receptor CHEMBL236	Ki	8.68	8.68	2.1	1
Delta-type opioid receptor CHEMBL269	Ki	8.68	8.405	2.1	2
Mu-type opioid receptor CHEMBL4354	IC50	8.48	8.48	3.3	1
Kappa-type opioid receptor CHEMBL237	IC50	7.92	7.92	12.1	1
Cavia porcellus CHEMBL369	Kd	7.2	7.2	63.1	1
Delta-type opioid receptor CHEMBL236	IC50	6.03	6.03	929.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	-	-	Cavia porcellus
Ke	-	-	Cricetulus griseus
Ke	-	-	Oryctolagus cuniculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	Ki	=	0.03	nM	10.52	Tested for inhibitory effect on binding of [3H]bremazocine to opioid receptor ka...	1361580
Kappa-type opioid receptor	Ki	=	0.03	nM	10.52	Affinity against Opioid receptor kappa 1 was determined by measuring the inhibit...	9276018
Kappa-type opioid receptor	Ki	=	0.032	nM	10.49	Compound was evaluated for the inhibition of [3H]bremazocine binding to Opioid r...	2876099
Opioid receptors; mu/kappa/delta	IC50	=	0.22	nM	9.66	Tested for opioid receptor agonistic activity in guinea pig ileum	1361580
Cavia porcellus	IC50	=	0.22	nM	9.66	The opioid activity by guinea pig ileum assay	9276018
Mu-type opioid receptor	Ki	=	0.24	nM	9.62	Affinity against Opioid receptor mu 1 was determined by measuring the inhibition...	9276018
Mu-type opioid receptor	Ki	=	0.24	nM	9.62	Tested for inhibitory effect on binding of [3H]DAMGO to opioid receptor mu in gu...	1361580
Kappa-type opioid receptor	IC50	=	0.26	nM	9.59	Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radi...	9276018
Kappa-type opioid receptor	Ki	=	1.7	nM	8.77	Affinity against Opioid receptor kappa 1 was determined by measuring the inhibit...	9276018
Mu-type opioid receptor	Ki	=	2.0	nM	8.7	Compound was evaluated for the inhibition of [3H]DAGO([[3H]D-Ala,MePhe4,Glyol5]e...	2876099
Delta-type opioid receptor	Ki	=	2.1	nM	8.68	Affinity against Opioid receptor delta 1 was determined by measuring the inhibit...	9276018
Delta-type opioid receptor	Ki	=	2.1	nM	8.68	Tested for inhibitory effect on binding of [3H]DPDPE to opioid receptor delta in...	1361580
Mu-type opioid receptor	IC50	=	3.32	nM	8.48	Compound was evaluated for the agonistic activity against Opioid receptor mu 1 i...	2876099
Delta-type opioid receptor	Ki	=	7.47	nM	8.13	Compound was evaluated for the inhibition of [3H]DSLET([[3H]D-Ser2,Leu5,Thr6]enk...	2876099
Kappa-type opioid receptor	IC50	=	12.14	nM	7.92	Compound was evaluated for the agonistic activity against Opioid receptor kappa ...	2876099
Kappa-type opioid receptor	IC50	=	13.3	nM	7.88	Affinity against Opioid receptor kappa 2 was determined by measuring the inhibit...	9276018
Kappa-type opioid receptor	IC50	=	16.5	nM	7.78	Binding affinity towards Opioid receptor kappa 1 using [3H]diprenorphine as radi...	9276018
Kappa-type opioid receptor	Ki	=	23.1	nM	7.64	Affinity against Opioid receptor kappa 3 was determined by measuring the inhibit...	9276018
Cavia porcellus	Kd	=	63.1	nM	7.2	Opioid antagonist activity in guinea pig ileum assay	9276018
Delta-type opioid receptor	IC50	=	929.0	nM	6.03	Compound was evaluated for the agonistic activity against Opioid receptor delta ...	2876099

Literature References

PubMed	DOI	Target Context	# Activities
9276018	10.1021/jm960747t	Kappa-type opioid receptor	7
2876099	10.1021/jm00160a019	Kappa-type opioid receptor	4
2876099	10.1021/jm00160a019	Delta-type opioid receptor	4
2876099	10.1021/jm00160a019	Mu-type opioid receptor	4
9276018	10.1021/jm960747t	Cavia porcellus	2
1361580	10.1021/jm00102a019	Opioid receptors; mu/kappa/delta	2
1361580	10.1021/jm00102a019	Delta-type opioid receptor	1
2876099	10.1021/jm00160a019	Oryctolagus cuniculus	1
2876099	10.1021/jm00160a019	Cricetinae gen. sp.	1
2876099	10.1021/jm00160a019	Cavia porcellus	1
1361580	10.1021/jm00102a019	Cavia porcellus	1
1361580	10.1021/jm00102a019	Mu-type opioid receptor	1
1361580	10.1021/jm00102a019	Kappa-type opioid receptor	1
9276018	10.1021/jm960747t	Unchecked	1
9276018	10.1021/jm960747t	Opioid receptors; mu/kappa/delta	1
9276018	10.1021/jm960747t	Delta-type opioid receptor	1
9276018	10.1021/jm960747t	Mu-type opioid receptor	1

Data from ChEMBL 36 via Core Engine