Compound Detail

CHEMBL4633897

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Cc1cccc(C)c1NC(=O)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4633897
Phase	Preclinical
Structure Type	MOL
InChI Key	JRJLNFWLTBGCJQ-QRJOEMBSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.5

MW (Da)

4.56

ALogP

HBA

HBD

52.6

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	8.13	8.13	7.4	1
Kappa-type opioid receptor CHEMBL3952	Ki	6.6	6.6	252.0	1
Delta-type opioid receptor CHEMBL269	Ki	6.56	6.56	277.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	7.4	nM	8.13	Displacement of [3H]-DAMGO from MOR in rat brain membranes incubated for 45 mins...	32435370
Kappa-type opioid receptor	Ki	=	252.0	nM	6.6	Displacement of [3H]-U69,593 from KOR in guinea pig brain membranes incubated fo...	32435370
Delta-type opioid receptor	Ki	=	277.0	nM	6.56	Displacement of [3H]DPDPE from DOR in rat brain membranes incubated for 45 mins ...	32435370

PubMed	DOI	Target Context	# Activities
32435370	10.1021/acsmedchemlett.9b00549	Mu-type opioid receptor	4
32435370	10.1021/acsmedchemlett.9b00549	Mus musculus	2
32435370	10.1021/acsmedchemlett.9b00549	Delta-type opioid receptor	1
32435370	10.1021/acsmedchemlett.9b00549	Kappa-type opioid receptor	1
32435370	10.1021/acsmedchemlett.9b00549	ADMET	1

Data from ChEMBL 36 via Core Engine