Compound Detail

CHEMBL3634251

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCc2ccc(CC3CCCCC3)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3634251
Phase	Preclinical
Structure Type	MOL
InChI Key	YZFVQCJXMRJONS-RRPNLBNLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.6

MW (Da)

5.20

ALogP

HBA

HBD

75.3

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 10.92

EC50 1 meas. best 6.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	10.92	10.92	0.0	1
Delta-type opioid receptor CHEMBL269	Ki	7.85	7.85	14.0	1
Kappa-type opioid receptor CHEMBL237	Ki	7.7	7.7	20.0	1
Kappa-type opioid receptor CHEMBL237	EC50	6.46	6.46	350.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	0.012	nM	10.92	Displacement of [3H]diprenorphine from rat mu-opioid receptor expressed in C6 ce...	26524472
Delta-type opioid receptor	Ki	=	14.0	nM	7.85	Displacement of [3H]diprenorphine from rat delta-opioid receptor expressed in C6...	26524472
Kappa-type opioid receptor	Ki	=	20.0	nM	7.7	Displacement of [3H]diprenorphine from human kappa-opioid receptor expressed in ...	26524472
Kappa-type opioid receptor	EC50	=	350.0	nM	6.46	Agonist activity at human kappa-opioid receptor expressed in CHO cell membrane a...	26524472

PubMed	DOI	Target Context	# Activities
26524472	10.1021/acs.jmedchem.5b01270	Mu-type opioid receptor	3
26524472	10.1021/acs.jmedchem.5b01270	Delta-type opioid receptor	3
26524472	10.1021/acs.jmedchem.5b01270	Kappa-type opioid receptor	3
26524472	10.1021/acs.jmedchem.5b01270	Unchecked	1

Data from ChEMBL 36 via Core Engine