Compound Detail

CHEMBL134186

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CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C)C(N)=O)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL134186
Phase	Preclinical
Structure Type	BOTH
InChI Key	LISMJSZLMCGABX-WTMJUUSGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

782.9

MW (Da)

-1.27

ALogP

HBA

HBD

301.2

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 7.4

IC50 1 meas. best 8.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mus musculus CHEMBL375	IC50	8.16	8.16	6.9	1
Delta-type opioid receptor CHEMBL3222	Ki	7.4	7.4	40.0	1
Mu-type opioid receptor CHEMBL2858	Ki	5.72	5.72	1898.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mus musculus	IC50	=	6.9	nM	8.16	In vitro concentration required to inhibit electrically evoked twitch in isolate...	9986710
Delta-type opioid receptor	Ki	=	40.0	nM	7.4	Displacement of [3H]NLT from Opioid receptor delta 1 of adult male mouse brain.	9986710
Mu-type opioid receptor	Ki	=	1898.0	nM	5.72	Displacement of [3H]-DAGO from Opioid receptor mu 1 of adult male mouse brain.	9986710

PubMed	DOI	Target Context	# Activities
9986710	10.1021/jm9810699	Mus musculus	2
9986710	10.1021/jm9810699	Mu-type opioid receptor	1
9986710	10.1021/jm9810699	Delta-type opioid receptor	1
9986710	10.1021/jm9810699	Cavia porcellus	1

Data from ChEMBL 36 via Core Engine