Compound Detail

CHEMBL2110229

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)NCCCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2110229
Phase	Preclinical
Structure Type	MOL
InChI Key	RLTVABFSHCDJNN-GCJKJVERSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.6

MW (Da)

2.47

ALogP

HBA

HBD

95.7

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 10.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	IC50	10.0	9.85	0.1	2
Delta-type opioid receptor CHEMBL269	IC50	8.36	8.23	4.4	2
Kappa-type opioid receptor CHEMBL3614	IC50	6.5	6.5	316.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	IC50	=	0.1	nM	10.0	Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO ...	7908696
Mu-type opioid receptor	IC50	=	0.2	nM	9.7	Inhibitory concentration was evaluated against mu opioid receptor by the displac...	7908696
Delta-type opioid receptor	IC50	=	4.4	nM	8.36	Displacement of [3H]DSLET from rat brain membrane delta opioid receptor	7908696
Delta-type opioid receptor	IC50	=	8.0	nM	8.1	Inhibitory concentration was evaluated against delta opioid receptor by the disp...	7908696
Kappa-type opioid receptor	IC50	=	316.0	nM	6.5	Inhibitory concentration was evaluated against kappa opioid receptor by displace...	7908696

PubMed	DOI	Target Context	# Activities
7908696	10.1021/jm00033a005	Mu-type opioid receptor	2
7908696	10.1021/jm00033a005	Delta-type opioid receptor	2
7908696	10.1021/jm00033a005	Mus musculus	2
7908696	10.1021/jm00033a005	Kappa-type opioid receptor	1

Data from ChEMBL 36 via Core Engine