Compound Detail

CHEMBL2048786

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CN1CC[C@]23c4c5ccc(NCc6cccc(O)c6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2048786
Phase	Preclinical
Structure Type	MOL
InChI Key	FJGKBJIDYMKFRE-UPQYSNQFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.5

MW (Da)

2.81

ALogP

HBA

HBD

65.0

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.15

EC50 1 meas. best 6.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	Ki	8.15	8.15	7.0	1
Mu-type opioid receptor CHEMBL233	EC50	6.26	6.26	550.0	1
Kappa-type opioid receptor CHEMBL237	Ki	6.04	6.04	910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	7.0	nM	8.15	Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO cells ...	22439881
Mu-type opioid receptor	EC50	=	550.0	nM	6.26	Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ...	22439881
Kappa-type opioid receptor	Ki	=	910.0	nM	6.04	Displacement of [3H]-U69,593 from human kappa opioid receptor expressed in CHO c...	22439881

PubMed	DOI	Target Context	# Activities
22439881	10.1021/jm3001086	Mu-type opioid receptor	5
22439881	10.1021/jm3001086	Unchecked	2
22439881	10.1021/jm3001086	Delta-type opioid receptor	1
22439881	10.1021/jm3001086	Kappa-type opioid receptor	1

Data from ChEMBL 36 via Core Engine