Compound Detail

CHEMBL260120

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL260120
Phase	Preclinical
Structure Type	BOTH
InChI Key	GRHNSLXBGRDMSP-CZAAIQMYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

483.6

MW (Da)

-0.22

ALogP

HBA

HBD

159.1

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.15

EC50 4 meas. best 8.48

Ki 1 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	EC50	8.48	8.48	3.3	1
Delta-type opioid receptor CHEMBL236	EC50	6.02	6.02	960.0	1
Opioid receptors; mu and delta CHEMBL2221343	EC50	5.97	5.97	1060.0	1
Mu-type opioid receptor CHEMBL233	Ki	5.96	5.96	1100.0	1
Delta-type opioid receptor CHEMBL269	IC50	5.15	5.15	7100.0	1
Mu-type opioid receptor CHEMBL4354	IC50	4.66	4.66	22000.0	1
Mu-type opioid receptor CHEMBL270	IC50	4.55	4.55	28100.0	1
Delta-type opioid receptor CHEMBL3222	IC50	4.1	4.1	79700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	EC50	=	3.28	nM	8.48	Agonist activity at human MOR expressed in HEK293 cell membrane assessed as inhi...	21978284
Delta-type opioid receptor	EC50	=	960.0	nM	6.02	Agonist activity at human DOR expressed in HEK293 cell membrane assessed as inhi...	21978284
Opioid receptors; mu and delta	EC50	=	1060.0	nM	5.97	Agonist activity at MOR/DOR in in NMRI mouse spinal cord assessed as reduction i...	21978284
Mu-type opioid receptor	Ki	=	1100.0	nM	5.96	Displacement of [3H]diprenorphine from human MOR expressed in HEK293 cell membra...	21978284
Delta-type opioid receptor	IC50	=	7100.0	nM	5.15	Displacement of [3H]deltorphin2 from delta opioid receptor in rat brain membrane	18370374
Mu-type opioid receptor	IC50	=	22000.0	nM	4.66	Agonist activity at mu opioid receptor in guinea pig ileum	18370374
Mu-type opioid receptor	IC50	=	28100.0	nM	4.55	Displacement of [3H]naloxone from mu opioid receptor in rat brain membrane	18370374
Delta-type opioid receptor	IC50	=	79700.0	nM	4.1	Agonist activity at delta opioid receptor in mouse vas deferens	18370374

PubMed	DOI	Target Context	# Activities
21978284	10.1021/jm200894e	Mu-type opioid receptor	5
21978284	10.1021/jm200894e	Delta-type opioid receptor	5
21978284	10.1021/jm200894e	Opioid receptors; mu and delta	4
18370374	10.1021/jm701404s	Mu-type opioid receptor	2
18370374	10.1021/jm701404s	Delta-type opioid receptor	2
18370374	10.1021/jm701404s	Mus musculus	2
21978284	10.1021/jm200894e	Unchecked	2
18370374	10.1021/jm701404s	Unchecked	1
18370374	10.1021/jm701404s	Kappa-type opioid receptor	1
21978284	10.1021/jm200894e	Kappa-type opioid receptor	1

Data from ChEMBL 36 via Core Engine