Compound Detail

CHEMBL5399232

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C[C@H](NC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5399232
Phase	Preclinical
Structure Type	MOL
InChI Key	GIWAOCZQDKHGIP-YJBOKZPZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

341.5

MW (Da)

2.93

ALogP

HBA

HBD

64.6

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 3 meas. best 7.46

EC50 1 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL233	EC50	7.68	7.68	21.0	1
Kappa-type opioid receptor CHEMBL237	Ki	7.46	7.46	35.0	1
Mu-type opioid receptor CHEMBL233	Ki	7.42	7.42	38.0	1
Delta-type opioid receptor CHEMBL236	Ki	6.23	6.23	590.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	EC50	=	21.0	nM	7.68	Agonist activity at human mu opioid receptor stably transfected in CHO cells by ...	37414346
Kappa-type opioid receptor	Ki	=	35.0	nM	7.46	Radioligand Binding Assay: Each compound was initially tested at 20 μM and was i...	-
Mu-type opioid receptor	Ki	=	38.0	nM	7.42	Radioligand Binding Assay: Each compound was initially tested at 20 μM and was i...	-
Delta-type opioid receptor	Ki	=	590.0	nM	6.23	Radioligand Binding Assay: Each compound was initially tested at 20 μM and was i...	-

PubMed	DOI	Target Context	# Activities
37414346	10.1016/j.bmcl.2023.129405	ADMET	3
37414346	10.1016/j.bmcl.2023.129405	Mu-type opioid receptor	2

Data from ChEMBL 36 via Core Engine