Compound Detail

CHEMBL4761986

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Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCCCNC(=O)COCC(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4761986
Phase	Preclinical
Structure Type	MOL
InChI Key	LRWWYYRQZRJLHU-KMUKYJBTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1225.5

MW (Da)

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C66H94F2N10O10
MW	1225.53

Activity Summary

IC50 2 meas. best 7.66

Ki 1 meas. best 8.19

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL2858	Ki	8.19	8.19	6.5	1
Mu-type opioid receptor CHEMBL233	IC50	7.66	7.66	21.9	1
C-C chemokine receptor type 5 CHEMBL274	IC50	6.26	6.26	543.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	6.49	nM	8.19	Displacement of [3H]NLX from mouse MOR expressed in CHO cell membrane incubated ...	27720326
Mu-type opioid receptor	IC50	=	21.9	nM	7.66	Antagonist activity at human MOR transfected in CHO cells co-transfected with Gq...	27720326
C-C chemokine receptor type 5	IC50	=	543.0	nM	6.26	Antagonist activity at CCR5 receptor in human MOLT4 cells transfected with Gqi5 ...	27720326

Literature References

PubMed	DOI	Target Context	# Activities
27720326	10.1016/j.bmc.2016.09.059	Human immunodeficiency virus 1	3
27720326	10.1016/j.bmc.2016.09.059	C-C chemokine receptor type 5	3
27720326	10.1016/j.bmc.2016.09.059	Mu-type opioid receptor	2

Data from ChEMBL 36 via Core Engine