Compound Detail

CHEMBL334511

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C#CCOc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@](OCCCc4ccccc4)(C(NC)C2)[C@@]31CCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL334511
Phase	Preclinical
Structure Type	MOL
InChI Key	DVRSAVHYANYYAI-XJHIRHBFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

485.6

MW (Da)

4.56

ALogP

HBA

HBD

56.8

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	9.14	9.14	0.7	1
Delta-type opioid receptor CHEMBL269	Ki	7.88	7.88	13.1	1
Kappa-type opioid receptor CHEMBL3614	Ki	7.62	7.62	24.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	0.73	nM	9.14	Binding affinity against Opioid receptor mu 1 isolated from rat brain membrane w...	12954070
Delta-type opioid receptor	Ki	=	13.1	nM	7.88	Binding affinity against Opioid receptor delta 1 isolated from rat brain membran...	12954070
Kappa-type opioid receptor	Ki	=	24.1	nM	7.62	Binding affinity against Opioid receptor kappa 1 isolated from rat brain membran...	12954070

PubMed	DOI	Target Context	# Activities
12954070	10.1021/jm030878b	Mus musculus	3
12954070	10.1021/jm030878b	Mu-type opioid receptor	1
12954070	10.1021/jm030878b	Delta-type opioid receptor	1
12954070	10.1021/jm030878b	Kappa-type opioid receptor	1

Data from ChEMBL 36 via Core Engine