Compound Detail

CHEMBL559088

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL559088
Phase	Preclinical
Structure Type	MOL
InChI Key	RCRODOVSLLRLGH-WOFUPGFCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

730.9

MW (Da)

5.17

ALogP

HBA

HBD

179.7

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.43

Ki 2 meas. best 9.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	9.43	9.43	0.4	1
Delta-type opioid receptor CHEMBL269	Ki	9.19	9.19	0.6	1
Mu-type opioid receptor CHEMBL4354	IC50	6.43	6.43	375.0	1
Delta-type opioid receptor CHEMBL3222	IC50	5.04	5.04	9049.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	0.37	nM	9.43	Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2...	19642675
Delta-type opioid receptor	Ki	=	0.64	nM	9.19	Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley ra...	19642675
Mu-type opioid receptor	IC50	=	375.0	nM	6.43	Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle...	19642675
Delta-type opioid receptor	IC50	=	9049.0	nM	5.04	Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi...	19642675

PubMed	DOI	Target Context	# Activities
19642675	10.1021/jm900686q	Delta-type opioid receptor	2
19642675	10.1021/jm900686q	Mu-type opioid receptor	2
19642675	10.1021/jm900686q	Unchecked	1

Data from ChEMBL 36 via Core Engine