Compound Detail

CHEMBL261905

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Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)NCCCc1nc(O)c(CCCNC(=O)C2Cc3ccccc3CN2C(=O)[C@H](Cc2c(C)cc(O)cc2C)N(C)C)nc1C)N(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL261905
Phase	Preclinical
Structure Type	MOL
InChI Key	GDJAYRWKBABTAT-VRNAFJHGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

981.2

MW (Da)

5.49

ALogP

HBA

HBD

191.8

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 10.42

Ki 2 meas. best 9.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL3222	Kd	10.42	10.42	0.0	1
Delta-type opioid receptor CHEMBL269	Ki	9.54	9.54	0.3	1
Mu-type opioid receptor CHEMBL270	Ki	8.78	8.78	1.7	1
Mu-type opioid receptor CHEMBL4354	Kd	7.71	7.71	19.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Kd	=	0.03802	nM	10.42	Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens	16335927
Delta-type opioid receptor	Ki	=	0.287	nM	9.54	Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synapt...	16335927
Mu-type opioid receptor	Ki	=	1.68	nM	8.78	Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synapto...	16335927
Mu-type opioid receptor	Kd	=	19.5	nM	7.71	Displacement of endomorphin-2 from mu opioid receptor in guinea pig ileum	16335927

PubMed	DOI	Target Context	# Activities
16335927	10.1021/jm050377l	Delta-type opioid receptor	4
16335927	10.1021/jm050377l	Mu-type opioid receptor	4
16335927	10.1021/jm050377l	Opioid receptors; mu & delta	1

Data from ChEMBL 36 via Core Engine