Compound Detail

CHEMBL438044

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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]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL438044
Phase	Preclinical
Structure Type	BOTH
InChI Key	IANWDUVTOGACQH-IHDAWQKLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1414.7

MW (Da)

Drug Information

Molecule Type	Protein
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C65H103N23O13
MW	1414.69

Activity Summary

Ki 2 meas. best 8.04

EC50 1 meas. best 6.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL3614	Ki	8.04	8.04	9.0	1
Mu-type opioid receptor CHEMBL270	Ki	6.9	6.9	125.0	1
Kappa-type opioid receptor CHEMBL3614	EC50	6.82	6.82	153.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	Ki	=	9.03	nM	8.04	Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was dete...	14711314
Mu-type opioid receptor	Ki	=	125.0	nM	6.9	Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determi...	14711314
Kappa-type opioid receptor	EC50	=	153.0	nM	6.82	Inhibition of forskolin-stimulated adenylyl cyclase activity by compound in CHO ...	14711314

Literature References

PubMed	DOI	Target Context	# Activities
14711314	10.1021/jm030298e	Kappa-type opioid receptor	2
14711314	10.1021/jm030298e	Mu-type opioid receptor	1
14711314	10.1021/jm030298e	Delta-type opioid receptor	1
14711314	10.1021/jm030298e	Opioid receptors; mu/kappa/delta	1

Data from ChEMBL 36 via Core Engine