Compound Detail

CHEMBL467313

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COC(=O)NC1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL467313
Phase	Preclinical
Structure Type	MOL
InChI Key	JIJLWHJNZOIXHR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.4

MW (Da)

6.96

ALogP

HBA

HBD

41.6

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.27

Ki 2 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nociceptin receptor CHEMBL2014	Ki	8.22	8.22	6.0	1
Nociceptin receptor CHEMBL2014	EC50	7.27	7.27	54.0	1
Mu-type opioid receptor CHEMBL233	Ki	6.24	6.24	576.0	1
Mu-type opioid receptor CHEMBL233	EC50	6.11	6.11	782.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nociceptin receptor	Ki	=	6.0	nM	8.22	Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed...	19339177
Nociceptin receptor	EC50	=	54.0	nM	7.27	Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgam...	19339177
Mu-type opioid receptor	Ki	=	576.0	nM	6.24	Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO...	19339177
Mu-type opioid receptor	EC50	=	782.0	nM	6.11	Agonist activity at human mu opioid assessed as stimulation of GDP-induced [35S]...	19339177

PubMed	DOI	Target Context	# Activities
19339177	10.1016/j.bmcl.2009.03.031	Nociceptin receptor	2
19339177	10.1016/j.bmcl.2009.03.031	Mu-type opioid receptor	2

Data from ChEMBL 36 via Core Engine