Compound Detail

CHEMBL555618

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COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL555618
Phase	Preclinical
Structure Type	BOTH
InChI Key	RPZYBZFXZQYHTL-PXFLCMQASA-N
Parent Compound	CHEMBL1195936
Active Moiety	CHEMBL1195936

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

687.9

MW (Da)

1.82

ALogP

HBA

HBD

188.9

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 9.19

Ki 2 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mus musculus CHEMBL375	EC50	9.19	9.19	0.7	1
Delta-type opioid receptor CHEMBL269	Ki	9.05	9.05	0.9	1
Mu-type opioid receptor CHEMBL270	Ki	9.05	9.05	0.9	1
NG108-15 CHEMBL613828	EC50	8.96	8.96	1.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mus musculus	EC50	=	0.65	nM	9.19	Concentration of the Compound that inhibits electrically-induced contractions of...	1323677
Mu-type opioid receptor	Ki	=	0.9	nM	9.05	Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO ...	1323677
Delta-type opioid receptor	Ki	=	0.9	nM	9.05	Compound was evaluated for its binding affinity by displacement [3H]- DSLET from...	1323677
NG108-15	EC50	=	1.1	nM	8.96	Concentration that inhibited PGE-stimulated cAMP formation by 50%, in NG108-15 c...	1323677

PubMed	DOI	Target Context	# Activities
1323677	10.1021/jm00094a002	Mus musculus	3
1323677	10.1021/jm00094a002	Mu-type opioid receptor	2
1323677	10.1021/jm00094a002	Delta-type opioid receptor	1
1323677	10.1021/jm00094a002	NG108-15	1

Data from ChEMBL 36 via Core Engine