Compound Detail

CHEMBL607401

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1nc2ccccc2[nH]1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL607401
Phase	Preclinical
Structure Type	BOTH
InChI Key	JXFPKICARFQMQZ-YGPDHOBYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

555.6

MW (Da)

2.52

ALogP

HBA

HBD

161.6

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 10.82

Ki 2 meas. best 10.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL3222	IC50	10.82	10.82	0.0	1
Delta-type opioid receptor CHEMBL269	Ki	10.38	10.38	0.0	1
Mu-type opioid receptor CHEMBL270	Ki	7.66	7.66	21.7	1
Mu-type opioid receptor CHEMBL4354	IC50	5.81	5.81	1558.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	IC50	=	0.015	nM	10.82	In vitro inhibitory activity against electrically evoked contractions of in mous...	12459023
Delta-type opioid receptor	Ki	=	0.042	nM	10.38	Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synap...	12459023
Mu-type opioid receptor	Ki	=	21.68	nM	7.66	Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptoso...	12459023
Mu-type opioid receptor	IC50	=	1558.0	nM	5.81	In vitro inhibitory activity against electrically evoked contractions of guinea ...	12459023

PubMed	DOI	Target Context	# Activities
12459023	10.1021/jm020336e	Delta-type opioid receptor	2
12459023	10.1021/jm020336e	Mu-type opioid receptor	2
12459023	10.1021/jm020336e	Unchecked	1

Data from ChEMBL 36 via Core Engine