Compound Detail

CHEMBL2151734

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2151734
Phase	Preclinical
Structure Type	BOTH
InChI Key	UNKNXDWBSNQELQ-LEOXJPRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

511.6

MW (Da)

0.40

ALogP

HBA

HBD

159.1

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 10.1

IC50 2 meas. best 9.52

Ki 2 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	EC50	10.1	10.1	0.1	1
Opioid receptors; mu and delta CHEMBL2221343	EC50	9.54	9.54	0.3	1
Mu-type opioid receptor CHEMBL270	IC50	9.52	9.52	0.3	1
Delta-type opioid receptor CHEMBL269	IC50	8.31	8.31	4.9	1
Mu-type opioid receptor CHEMBL233	Ki	7.22	7.22	60.0	1
Delta-type opioid receptor CHEMBL236	Ki	6.89	6.89	130.0	1
Delta-type opioid receptor CHEMBL236	EC50	5.36	5.36	4400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	EC50	=	0.079	nM	10.1	Agonist activity at human MOR expressed in HEK293 cell membrane assessed as inhi...	21978284
Opioid receptors; mu and delta	EC50	=	0.287	nM	9.54	Agonist activity at MOR/DOR in in NMRI mouse spinal cord assessed as reduction i...	21978284
Mu-type opioid receptor	IC50	=	0.3	nM	9.52	Displacement of [3H]naloxone from MOR in rat brain homogenates by liquid scintil...	21978284
Delta-type opioid receptor	IC50	=	4.9	nM	8.31	Displacement of [3H]deltorphin2 from DOR in rat brain homogenates by liquid scin...	21978284
Mu-type opioid receptor	Ki	=	60.0	nM	7.22	Displacement of [3H]diprenorphine from human MOR expressed in HEK293 cell membra...	21978284
Delta-type opioid receptor	Ki	=	130.0	nM	6.89	Displacement of [3H]diprenorphine from human DOR expressed in HEK293 cell membra...	21978284
Delta-type opioid receptor	EC50	=	4400.0	nM	5.36	Agonist activity at human DOR expressed in HEK293 cell membrane assessed as inhi...	21978284

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
21978284	10.1021/jm200894e	Unchecked	2
21978284	10.1021/jm200894e	Kappa-type opioid receptor	1

Data from ChEMBL 36 via Core Engine