Compound Detail

CHEMBL2386896

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Oc1ccc2c(c1)[C@]1(CCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2386896
Phase	Preclinical
Structure Type	MOL
InChI Key	VLHLEVKJVUXSNX-SVBPBHIXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.5

MW (Da)

4.97

ALogP

HBA

HBD

32.7

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	Ki	8.05	8.05	9.0	1
Delta-type opioid receptor CHEMBL236	Ki	7.41	7.41	39.0	1
Kappa-type opioid receptor CHEMBL237	Ki	6.14	6.14	730.0	1

Parameter	Value	Units	Species
Ke	-	-	Homo sapiens
Ke	258.0	nM	Homo sapiens
Ke	229.0	nM	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	9.0	nM	8.05	Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in...	23618710
Delta-type opioid receptor	Ki	=	39.0	nM	7.41	Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed...	23618710
Kappa-type opioid receptor	Ki	=	730.0	nM	6.14	Displacement of [3H]U69,593 from human recombinant kappa opioid receptor express...	23618710

PubMed	DOI	Target Context	# Activities
23618710	10.1016/j.bmc.2013.02.060	Delta-type opioid receptor	4
23618710	10.1016/j.bmc.2013.02.060	Mu-type opioid receptor	4
23618710	10.1016/j.bmc.2013.02.060	Kappa-type opioid receptor	3
23618710	10.1016/j.bmc.2013.02.060	Unchecked	3

Data from ChEMBL 36 via Core Engine