Compound Detail

CHEMBL381874

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL381874
Phase	Preclinical
Structure Type	MOL
InChI Key	NATWHSVYZBCLOS-OYVXWBFTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

925.1

MW (Da)

4.28

ALogP

HBA

HBD

237.3

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.81

IC50 1 meas. best 5.15

Kd 1 meas. best 10.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL3222	Kd	10.56	10.56	0.0	1
Delta-type opioid receptor CHEMBL269	Ki	9.81	9.81	0.2	1
Mu-type opioid receptor CHEMBL270	Ki	8.51	8.51	3.1	1
Mu-type opioid receptor CHEMBL4354	IC50	5.15	5.15	7025.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Kd	=	0.02754	nM	10.56	Displacement of deltorphin-II from delta opioid receptor in mouse vas deferens	16335927
Delta-type opioid receptor	Ki	=	0.155	nM	9.81	Displacement of [3H]deltorphin-II from delta opioid receptor in rat brain synapt...	16335927
Mu-type opioid receptor	Ki	=	3.08	nM	8.51	Displacement of [3H]DAMGO from mu opioid receptor expressed in rat brain synapto...	16335927
Mu-type opioid receptor	IC50	=	7025.0	nM	5.15	Agonistic activity at mu opioid receptor in myenteric plexus longitudinal muscle...	16335927

PubMed	DOI	Target Context	# Activities
16335927	10.1021/jm050377l	Delta-type opioid receptor	4
16335927	10.1021/jm050377l	Mu-type opioid receptor	3
16335927	10.1021/jm050377l	Opioid receptors; mu & delta	1

Data from ChEMBL 36 via Core Engine