Compound Detail

CHEMBL110124

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]12CCC(=O)[C@H]3/C(=C(\C)c1ccccc1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL110124
Phase	Preclinical
Structure Type	MOL
InChI Key	LDDLOXPGPQDUOX-WYNUPRQPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.6

MW (Da)

4.74

ALogP

HBA

HBD

49.8

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 10.7

EC50 3 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Opioid receptors; delta & kappa CHEMBL2095151	Ki	10.7	10.7	0.0	1
Kappa-type opioid receptor CHEMBL237	Ki	9.85	9.85	0.1	1
Opioid receptors; mu & delta CHEMBL2095149	Ki	9.1	9.1	0.8	1
Kappa-type opioid receptor CHEMBL237	EC50	8.47	8.47	3.4	1
Mu-type opioid receptor CHEMBL233	Ki	8.34	8.34	4.5	1
Delta-type opioid receptor CHEMBL236	Ki	8.25	8.25	5.7	1
Mu-type opioid receptor CHEMBL233	EC50	7.82	7.82	15.2	1
Delta-type opioid receptor CHEMBL236	EC50	7.14	7.14	72.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Opioid receptors; delta & kappa	Ki	=	0.02	nM	10.7	Ratio of kappa/delta-opioid receptors Binding affinity	12825957
Kappa-type opioid receptor	Ki	=	0.14	nM	9.85	Binding affinity in recombinant human Opioid receptor kappa 1 transfected into c...	12825957
Opioid receptors; mu & delta	Ki	=	0.8	nM	9.1	Ratio of mu/delta-opioid receptors Binding affinity	12825957
Kappa-type opioid receptor	EC50	=	3.38	nM	8.47	Agonistic activity towards Opioid receptor kappa 1	12825957
Mu-type opioid receptor	Ki	=	4.54	nM	8.34	Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster...	12825957
Delta-type opioid receptor	Ki	=	5.66	nM	8.25	Binding affinity for human Opioid receptor delta 1 transfected into chinese hams...	12825957
Mu-type opioid receptor	EC50	=	15.2	nM	7.82	Effective concentration agonistic activity towards Opioid receptor mu 1	12825957
Delta-type opioid receptor	EC50	=	72.3	nM	7.14	Agonistic activity towards Opioid receptor delta 1	12825957

PubMed	DOI	Target Context	# Activities
12825957	10.1021/jm030801n	Delta-type opioid receptor	3
12825957	10.1021/jm030801n	Kappa-type opioid receptor	3
12825957	10.1021/jm030801n	Mu-type opioid receptor	3
12825957	10.1021/jm030801n	Opioid receptors; delta & kappa	1
12825957	10.1021/jm030801n	Opioid receptors; mu & delta	1

Data from ChEMBL 36 via Core Engine