Compound Detail

CHEMBL299189

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O=C(O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL299189
Phase	Preclinical
Structure Type	MOL
InChI Key	DKIHSWCVZDLLIX-LQBOVUBWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.5

MW (Da)

3.88

ALogP

HBA

HBD

57.6

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL4354	Ki	7.55	7.55	28.0	1
Kappa-type opioid receptor CHEMBL3952	Ki	7.23	7.23	59.0	1
Delta-type opioid receptor CHEMBL236	Ki	6.1	6.1	800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	28.0	nM	7.55	Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in ...	14695830
Kappa-type opioid receptor	Ki	=	59.0	nM	7.23	Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radiolig...	14695830
Delta-type opioid receptor	Ki	=	800.0	nM	6.1	Binding affinity against opioid receptor delta 1 using [3H]naltrindole as radiol...	14695830

PubMed	DOI	Target Context	# Activities
14695830	10.1021/jm0304156	Mu-type opioid receptor	1
14695830	10.1021/jm0304156	Delta-type opioid receptor	1
14695830	10.1021/jm0304156	Kappa-type opioid receptor	1
14695830	10.1021/jm0304156	Opioid receptors; mu & delta	1
14695830	10.1021/jm0304156	Opioid receptors; delta & kappa	1

Data from ChEMBL 36 via Core Engine