Compound Detail

CHEMBL373192

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCCCCCNC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL373192
Phase	Preclinical
Structure Type	MOL
InChI Key	WGSCXEFFOVZNEM-QCSGVJIWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

873.1

MW (Da)

6.03

ALogP

HBA

HBD

191.3

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.81

IC50 1 meas. best 5.27

Kd 1 meas. best 10.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL3222	Kd	10.97	10.97	0.0	1
Delta-type opioid receptor CHEMBL269	Ki	8.81	8.81	1.5	1
Mu-type opioid receptor CHEMBL270	Ki	8.31	8.31	4.9	1
Mu-type opioid receptor CHEMBL4354	IC50	5.27	5.27	5425.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Kd	=	0.01072	nM	10.97	Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens	16335927
Delta-type opioid receptor	Ki	=	1.53	nM	8.81	Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synapt...	16335927
Mu-type opioid receptor	Ki	=	4.86	nM	8.31	Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synapto...	16335927
Mu-type opioid receptor	IC50	=	5425.0	nM	5.27	Agonistic activity at mu opioid receptor in myenteric plexus longitudinal muscle...	16335927

PubMed	DOI	Target Context	# Activities
16335927	10.1021/jm050377l	Delta-type opioid receptor	4
16335927	10.1021/jm050377l	Mu-type opioid receptor	3
16335927	10.1021/jm050377l	Opioid receptors; mu & delta	1

Data from ChEMBL 36 via Core Engine