Compound Detail

CHEMBL517166

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C[C@@H]1[C@@H]2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL517166
Phase	Preclinical
Structure Type	MOL
InChI Key	OWRBBFHZDDJXIW-BPODSCFKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.5

MW (Da)

2.49

ALogP

HBA

HBD

55.6

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 10.28

EC50 1 meas. best 7.52

IC50 1 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL4354	Ki	10.28	10.28	0.1	1
Kappa-type opioid receptor CHEMBL3952	Ki	10.05	10.05	0.1	1
Unchecked CHEMBL612545	Ki	8.7	8.7	2.0	1
Kappa-type opioid receptor CHEMBL237	EC50	7.52	7.52	30.0	1
Mu-type opioid receptor CHEMBL233	IC50	7.24	7.24	58.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	0.052	nM	10.28	Displacement of [3H]DAMGO form mu opioid receptor in guinea pig brain	19027293
Kappa-type opioid receptor	Ki	=	0.089	nM	10.05	Displacement of [3H]U69593 form kappa opioid receptor in guinea pig brain	19027293
Unchecked	Ki	=	2.0	nM	8.7	Displacement of [3H]Naltrindole form delta opioid receptor in guinea pig brain	19027293
Kappa-type opioid receptor	EC50	=	30.0	nM	7.52	Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GT...	19027293
Mu-type opioid receptor	IC50	=	58.0	nM	7.24	Activity at human cloned mu opioid receptor expressed in CHO cells assessed as i...	19027293

PubMed	DOI	Target Context	# Activities
19027293	10.1016/j.bmcl.2008.10.134	Kappa-type opioid receptor	5
19027293	10.1016/j.bmcl.2008.10.134	Mu-type opioid receptor	4
19027293	10.1016/j.bmcl.2008.10.134	Unchecked	2
19027293	10.1016/j.bmcl.2008.10.134	Opioid receptor (mu and kappa)	1

Data from ChEMBL 36 via Core Engine