Compound Detail

CHEMBL499141

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NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL499141
Phase	Preclinical
Structure Type	MOL
InChI Key	MHIFIDPWHSQGON-ZKZHZIGFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

872.0

MW (Da)

-1.47

ALogP

HBA

HBD

306.0

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	Ki	6.94	6.94	115.0	1
Mu-type opioid receptor CHEMBL270	Ki	6.94	6.94	115.0	1
Delta-type opioid receptor CHEMBL269	Ki	5.2	5.2	6320.0	1

Parameter	Value	Units	Species
T1/2	0.6333	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	115.0	nM	6.94	Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells	18468445
Mu-type opioid receptor	Ki	=	115.0	nM	6.94	Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane	18468445
Delta-type opioid receptor	Ki	=	6320.0	nM	5.2	Displacement of [3H]DAMGO from delta opioid receptor in rat brain membrane	18468445

PubMed	DOI	Target Context	# Activities
18468445	10.1016/j.bmc.2008.04.020	Caco-2	2
18468445	10.1016/j.bmc.2008.04.020	Mu-type opioid receptor	2
18468445	10.1016/j.bmc.2008.04.020	Delta-type opioid receptor	1
18468445	10.1016/j.bmc.2008.04.020	Unchecked	1

Data from ChEMBL 36 via Core Engine