Compound Detail

CHEMBL295402

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CC(C)=CCN1CC[C@]23CCCC[C@H]2[C@H]1C(=O)c1ccc(O)cc13

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL295402
Phase	Preclinical
Structure Type	MOL
InChI Key	PBAUESPYKMKWLB-HFSMHLIXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

325.4

MW (Da)

4.06

ALogP

HBA

HBD

40.5

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kappa-type opioid receptor CHEMBL3952	Ki	8.13	8.13	7.4	1
Mu-type opioid receptor CHEMBL4354	Ki	7.72	7.72	19.0	1
Delta-type opioid receptor CHEMBL236	Ki	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kappa-type opioid receptor	Ki	=	7.4	nM	8.13	Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radiolig...	14695830
Mu-type opioid receptor	Ki	=	19.0	nM	7.72	Binding affinity against opioid receptor mu 1 using [3H]DAMGO as radioligand in ...	14695830
Delta-type opioid receptor	Ki	=	1100.0	nM	5.96	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