Compound Detail

CHEMBL1172248

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CSSC[C@@H](N)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1172248
Phase	Preclinical
Structure Type	MOL
InChI Key	YDLLMSIGAKQIBS-KENXXWGUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1408.6

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C68H81N17O13S2
MW	1408.64

Activity Summary

IC50 6 meas. best 7.9

Ki 2 meas. best 8.25

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL236	Ki	8.25	8.25	5.6	1
Mu-type opioid receptor CHEMBL270	Ki	8.23	8.23	5.9	1
Delta-type opioid receptor CHEMBL236	IC50	7.9	7.9	12.6	1
Mu-type opioid receptor CHEMBL270	IC50	7.9	7.9	12.6	1
Mu-type opioid receptor CHEMBL4354	IC50	6.55	6.55	280.0	1
Melanocortin receptor 4 CHEMBL259	IC50	6.4	6.38	398.1	2
Delta-type opioid receptor CHEMBL3222	IC50	6.21	6.21	610.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Ke	-	-	Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	5.6	nM	8.25	Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN...	20547453
Mu-type opioid receptor	Ki	=	5.9	nM	8.23	Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ...	20547453
Delta-type opioid receptor	IC50	=	12.59	nM	7.9	Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN...	20547453
Mu-type opioid receptor	IC50	=	12.59	nM	7.9	Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ...	20547453
Mu-type opioid receptor	IC50	=	280.0	nM	6.55	Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio...	20547453
Melanocortin receptor 4	IC50	=	398.11	nM	6.4	Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK29...	20547453
Melanocortin receptor 4	IC50	=	440.0	nM	6.36	Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK29...	20547453
Delta-type opioid receptor	IC50	=	610.0	nM	6.21	Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi...	20547453

Literature References

PubMed	DOI	Target Context	# Activities
20547453	10.1016/j.bmcl.2010.05.078	Mu-type opioid receptor	3
20547453	10.1016/j.bmcl.2010.05.078	Delta-type opioid receptor	3
20547453	10.1016/j.bmcl.2010.05.078	Melanocortin receptor 4	2
20547453	10.1016/j.bmcl.2010.05.078	Unchecked	2
20547453	10.1016/j.bmcl.2010.05.078	Gastrin/cholecystokinin type B receptor	1
20547453	10.1016/j.bmcl.2010.05.078	Cholecystokinin receptor type A	1

Data from ChEMBL 36 via Core Engine