Compound Detail

CHEMBL372130

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL372130
Phase	Preclinical
Structure Type	MOL
InChI Key	PKRAENCMWFWKSB-IEKJTBOOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

657.9

MW (Da)

3.52

ALogP

HBA

HBD

171.0

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.64

IC50 1 meas. best 5.23

Kd 1 meas. best 10.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL3222	Kd	10.2	10.2	0.1	1
Delta-type opioid receptor CHEMBL269	Ki	9.64	9.64	0.2	1
Mu-type opioid receptor CHEMBL270	Ki	9.42	9.42	0.4	1
Mu-type opioid receptor CHEMBL4354	IC50	5.23	5.23	5900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Kd	=	0.0631	nM	10.2	Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens	16183273
Delta-type opioid receptor	Ki	=	0.23	nM	9.64	Displacement of [3H]deltorphin II from delta opioid receptor in rat brain membra...	16183273
Mu-type opioid receptor	Ki	=	0.38	nM	9.42	Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane	16183273
Mu-type opioid receptor	IC50	=	5900.0	nM	5.23	Agonistic activity against mu opioid receptor in guinea-pig ileum	16183273

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

Data from ChEMBL 36 via Core Engine