Compound Detail

CHEMBL168110

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Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL168110
Phase	Preclinical
Structure Type	BOTH
InChI Key	OJIZXSLNRWQEAY-CATITNMPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

830.9

MW (Da)

-1.39

ALogP

HBA

HBD

295.6

PSA (Å²)

0.07

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.35

Ki 2 meas. best 8.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mu-type opioid receptor CHEMBL270	Ki	8.35	8.35	4.4	1
Mu-type opioid receptor CHEMBL4354	IC50	7.35	7.35	44.4	1
Delta-type opioid receptor CHEMBL3222	IC50	6.45	6.45	358.0	1
Delta-type opioid receptor CHEMBL269	Ki	5.48	5.48	3300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mu-type opioid receptor	Ki	=	4.43	nM	8.35	Binding affinity against Opioid receptor mu 1 using [3H]DAMGO in rat brain synap...	11958984
Mu-type opioid receptor	IC50	=	44.4	nM	7.35	In vitro biological activity by electrically induced smooth muscle contractions ...	11958984
Delta-type opioid receptor	IC50	=	358.0	nM	6.45	In vitro biological activity by electrically induced smooth muscle contractions ...	11958984
Delta-type opioid receptor	Ki	=	3300.0	nM	5.48	Binding affinity against Opioid receptor delta 1 using [3H]DT in rat brain synap...	11958984

PubMed	DOI	Target Context	# Activities
11958984	10.1016/s0960-894x(02)00035-5	Delta-type opioid receptor	3
11958984	10.1016/s0960-894x(02)00035-5	Mu-type opioid receptor	2
11958984	10.1016/s0960-894x(02)00035-5	Unchecked	1

Data from ChEMBL 36 via Core Engine