Compound Detail

CHEMBL5281912

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N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5281912
Phase	Preclinical
Structure Type	MOL
InChI Key	BBRIVIRAAPNZBF-JREFTJHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1016.3

MW (Da)

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C44H69N15O9S2
MW	1016.27

Activity Summary

EC50 2 meas. best 9.44

Ki 1 meas. best 9.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL237	Ki	9.6	9.6	0.2	1
Kappa-type opioid receptor CHEMBL237	EC50	9.44	9.415	0.4	2

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	4.0	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	Ki	=	0.25	nM	9.6	Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 ...	26859603
Kappa-type opioid receptor	EC50	=	0.36	nM	9.44	Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assess...	26859603
Kappa-type opioid receptor	EC50	=	0.41	nM	9.39	Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assess...	26859603

Literature References

PubMed	DOI	Target Context	# Activities
26859603	10.1021/acs.jmedchem.5b00911	ADMET	4
26859603	10.1021/acs.jmedchem.5b00911	Kappa-type opioid receptor	3
26859603	10.1021/acs.jmedchem.5b00911	Unchecked	3
26859603	10.1021/acs.jmedchem.5b00911	Mus musculus	3

Data from ChEMBL 36 via Core Engine