Compound Detail

CHEMBL510201

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CN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL510201
Phase	Preclinical
Structure Type	MOL
InChI Key	KXTDPQYMFXDMPR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.6

MW (Da)

4.55

ALogP

HBA

HBD

26.8

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nociceptin receptor CHEMBL2014	Ki	7.51	7.51	31.0	1
Kappa-type opioid receptor CHEMBL237	Ki	6.82	6.82	150.0	1
Mu-type opioid receptor CHEMBL233	Ki	6.16	6.16	692.0	1
Delta-type opioid receptor CHEMBL236	Ki	4.48	4.48	33095.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nociceptin receptor	Ki	=	31.0	nM	7.51	Displacement of [125I]nociceptin from human NOP expressed in CHO cells	19147350
Kappa-type opioid receptor	Ki	=	150.0	nM	6.82	Displacement of [125I]diprenorphine from human KOP expressed in CHO cells	19147350
Mu-type opioid receptor	Ki	=	692.0	nM	6.16	Displacement of [125I]diprenorphine from human MOP expressed in CHO cells	19147350
Delta-type opioid receptor	Ki	=	33095.0	nM	4.48	Displacement of [125I]diprenorphine from human DOP expressed in CHO cells	19147350

PubMed	DOI	Target Context	# Activities
19147350	10.1016/j.bmcl.2008.12.092	Nociceptin receptor	1
19147350	10.1016/j.bmcl.2008.12.092	Delta-type opioid receptor	1
19147350	10.1016/j.bmcl.2008.12.092	Kappa-type opioid receptor	1
19147350	10.1016/j.bmcl.2008.12.092	Mu-type opioid receptor	1

Data from ChEMBL 36 via Core Engine