Compound Detail

CHEMBL198909

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1C(=O)NCCCCCCNC(=O)[C@@H](N)Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL198909
Phase	Preclinical
Structure Type	MOL
InChI Key	VWEMLWZEBKVSHE-KOPQTXDBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

613.8

MW (Da)

3.20

ALogP

HBA

HBD

150.8

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.05

IC50 1 meas. best 5.26

Kd 1 meas. best 10.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL3222	Kd	10.3	10.3	0.1	1
Delta-type opioid receptor CHEMBL269	Ki	9.05	9.05	0.9	1
Mu-type opioid receptor CHEMBL270	Ki	8.72	8.72	1.9	1
Mu-type opioid receptor CHEMBL4354	IC50	5.26	5.26	5550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Kd	=	0.05012	nM	10.3	Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens	16183273
Delta-type opioid receptor	Ki	=	0.89	nM	9.05	Displacement of [3H]deltorphin II from delta opioid receptor in rat brain membra...	16183273
Mu-type opioid receptor	Ki	=	1.91	nM	8.72	Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane	16183273
Mu-type opioid receptor	IC50	=	5550.0	nM	5.26	Agonistic activity against mu opioid receptor in guinea-pig ileum	16183273

PubMed	DOI	Target Context	# Activities
16183273	10.1016/j.bmcl.2005.08.073	Delta-type opioid receptor	3
16183273	10.1016/j.bmcl.2005.08.073	Mu-type opioid receptor	3
16183273	10.1016/j.bmcl.2005.08.073	Opioid receptors; mu & delta	1

Data from ChEMBL 36 via Core Engine