Compound Detail

CHEMBL3764157

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NC(=O)NCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3764157
Phase	Preclinical
Structure Type	BOTH
InChI Key	MVJPYYSFLOKGFJ-QYOOZWMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

668.8

MW (Da)

-1.47

ALogP

HBA

HBD

267.1

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.04

IC50 1 meas. best 7.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	8.04	8.04	9.0	1
Mu-type opioid receptor CHEMBL233	IC50	7.17	7.17	66.9	1
Delta-type opioid receptor CHEMBL269	Ki	5.48	5.48	3320.0	1
Kappa-type opioid receptor CHEMBL3952	Ki	5.07	5.07	8430.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	9.04	nM	8.04	Displacement of [3H]DAMGO from rat cortical MOR by liquid scintillation counting...	26789491
Mu-type opioid receptor	IC50	=	66.9	nM	7.17	Agonist activity at human MOR expressed in CHO cells assessed as induction of me...	26789491
Delta-type opioid receptor	Ki	=	3320.0	nM	5.48	Displacement of [3H]DPDPE from rat cortical DOR after 2.5 hrs by liquid scintill...	26789491
Kappa-type opioid receptor	Ki	=	8430.0	nM	5.07	Displacement of [3H]U69,593 from guinea pig KOR after 2 hrs by liquid scintillat...	26789491

PubMed	DOI	Target Context	# Activities
26789491	10.1021/acs.jmedchem.5b01899	Mu-type opioid receptor	2
26789491	10.1021/acs.jmedchem.5b01899	Unchecked	2
26789491	10.1021/acs.jmedchem.5b01899	Delta-type opioid receptor	1
26789491	10.1021/acs.jmedchem.5b01899	Kappa-type opioid receptor	1

Data from ChEMBL 36 via Core Engine