Compound Detail

CHEMBL3219777

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Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(NC(=O)COCC(=O)NCCCCCCCNC(=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	CHEMBL3219777
Phase	Preclinical
Structure Type	MOL
InChI Key	BAVVASQPMQMZER-XJSRWQIGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1197.5

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C64H90F2N10O10
MW	1197.48

Activity Summary

IC50 4 meas. best 7.4

Ki 4 meas. best 7.29

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	IC50	7.4	7.4	40.0	2
Mu-type opioid receptor CHEMBL233	Ki	7.29	7.29	51.8	2
C-C chemokine receptor type 5 CHEMBL274	IC50	6.9	6.9	126.0	2
C-C chemokine receptor type 5 CHEMBL274	Ki	6.62	6.62	239.0	1
C-C chemokine receptor type 5 CHEMBL3217397	Ki	6.62	6.62	239.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	IC50	=	40.0	nM	7.4	Antagonist activity at human mu opioid receptor expressed in Gqi5 transfected CH...	23682308
Mu-type opioid receptor	IC50	=	40.0	nM	7.4	Flux Assay: As Ca2+ flux is associated with the activation of the MOR, the funct...	-
Mu-type opioid receptor	Ki	=	51.8	nM	7.29	Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO cel...	23682308
Mu-type opioid receptor	Ki	=	51.8	nM	7.29	Radioligand Binding Assay: A bivalent ligand 1 (FIG. 14) that combines the pharm...	-
C-C chemokine receptor type 5	IC50	=	126.0	nM	6.9	Antagonist activity at CCR5 in Gqi5 transfected human MOLT4 cells assessed as in...	23682308
C-C chemokine receptor type 5	IC50	=	126.0	nM	6.9	Flux Assay: Then the Ca2+ functional activity of bivalent ligand 1 was evaluated...	-
C-C chemokine receptor type 5	Ki	=	239.0	nM	6.62	Displacement of [125I]-MIP-1alpha from CCR5 in rhesus monkey Chem-1 cell membran...	23682308
C-C chemokine receptor type 5	Ki	=	239.0	nM	6.62	Radioligand Binding Assay: Afterwards, the pharmacological profile of bivalent l...	-

Literature References

PubMed	DOI	Target Context	# Activities
23682308	10.1039/c3md00080j	Mu-type opioid receptor	3
23682308	10.1039/c3md00080j	C-C chemokine receptor type 5	3
23682308	10.1039/c3md00080j	CCR5/mu opioid receptor complex	2
23682308	10.1039/c3md00080j	ADMET	1

Data from ChEMBL 36 via Core Engine