Compound Detail

CHEMBL2338729

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CO[C@]12CC[C@@]3(C[C@@H]1[C@@H](O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2338729
Phase	Preclinical
Structure Type	MOL
InChI Key	LPZQCVYGXQRQQM-HFNBOTBWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

501.7

MW (Da)

4.61

ALogP

HBA

HBD

62.2

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 9.14

Ki 2 meas. best 10.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	10.54	10.54	0.0	1
Kappa-type opioid receptor CHEMBL237	Ki	10.33	10.33	0.0	1
Kappa-type opioid receptor CHEMBL237	EC50	9.14	9.14	0.7	1
Mu-type opioid receptor CHEMBL270	EC50	7.68	7.68	21.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	0.029	nM	10.54	Displacement of [3H]-diprenorphine from rat recombinant MOR expressed in rat C6 ...	23438330
Kappa-type opioid receptor	Ki	=	0.047	nM	10.33	Displacement of [3H]-diprenorphine from human KOR expressed in CHO cells	23438330
Kappa-type opioid receptor	EC50	=	0.73	nM	9.14	Agonist activity at human KOR expressed in CHO cells assessed as stimulation of ...	23438330
Mu-type opioid receptor	EC50	=	21.0	nM	7.68	Agonist activity at rat recombinant MOR expressed in rat C6 cells assessed as st...	23438330

PubMed	DOI	Target Context	# Activities
23438330	10.1021/jm301543e	Kappa-type opioid receptor	3
23438330	10.1021/jm301543e	Mu-type opioid receptor	3

Data from ChEMBL 36 via Core Engine