Compound Detail

CHEMBL2062261

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CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.O=C(O)C(O)C(O)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2062261
Phase	Preclinical
Structure Type	MOL
InChI Key	RWTWIZDKEIWLKQ-DYWKTHLTSA-N
Parent Compound	CHEMBL592
Active Moiety	CHEMBL592

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

257.4

MW (Da)

3.08

ALogP

HBA

HBD

23.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.7

IC50 2 meas. best 8.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Opioid receptor CHEMBL2094129	IC50	8.31	7.775	4.8	2
Unchecked CHEMBL612545	EC50	6.7	6.7	200.0	1
Opioid receptor CHEMBL2094129	EC50	6.16	6.16	700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Opioid receptor	IC50	=	4.84	nM	8.31	Concentration that produces 50% inhibition of stereospecific [3H]naloxone bindin...	2153204
Opioid receptor	IC50	=	57.4	nM	7.24	Concentration that produces 50% inhibition of stereospecific [3H]naloxone bindin...	2153204
Unchecked	EC50	=	200.0	nM	6.7	Binding affinity to opiate receptor in mouse/rat NG108-15 hybrid cells	218015
Opioid receptor	EC50	=	700.0	nM	6.16	Binding affinity to opiate receptor in rat brain homogenates	218015

PubMed	DOI	Target Context	# Activities
6088771	10.1021/jm00375a024	Mus musculus	4
2153204	10.1021/jm00163a040	Opioid receptor	2
218012	10.1021/jm00189a007	Mus musculus	2
218015	10.1021/jm00189a024	Mus musculus	2
218015	10.1021/jm00189a024	Rhesus monkey	2
2153204	10.1021/jm00163a040	Unchecked	1
6088771	10.1021/jm00375a024	Opioid receptor	1
218012	10.1021/jm00189a007	Opioid receptor	1
218015	10.1021/jm00189a024	Opioid receptor	1
218015	10.1021/jm00189a024	Unchecked	1

Data from ChEMBL 36 via Core Engine