Compound Detail

CHEMBL340176

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CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL340176
Phase	Preclinical
Structure Type	BOTH
InChI Key	WFICKMGRRDEFMV-JONZOVCNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

871.9

MW (Da)

2.60

ALogP

HBA

HBD

229.1

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL3222	IC50	9.74	9.74	0.2	1
Delta-type opioid receptor CHEMBL269	IC50	9.7	9.7	0.2	1
Mu-type opioid receptor CHEMBL2858	IC50	5.47	5.47	3400.0	1
Mu-type opioid receptor CHEMBL270	IC50	5.38	5.38	4200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	IC50	=	0.18	nM	9.74	Inhibitory potency against Opioid receptor delta 1 was determined in electricall...	9397176
Delta-type opioid receptor	IC50	=	0.2	nM	9.7	Inhibition of binding of radioligand [3H][p-Cl-phe]-DPDPE to Opioid receptor del...	9397176
Mu-type opioid receptor	IC50	=	3400.0	nM	5.47	Inhibitory potency against Opioid receptor mu 1 was determined in electrically i...	9397176
Mu-type opioid receptor	IC50	=	4200.0	nM	5.38	Inhibition of binding of radioligand [3H]CTOP to Opioid receptor mu 1 in rat bra...	9397176

PubMed	DOI	Target Context	# Activities
9397176	10.1021/jm9704762	Delta-type opioid receptor	2
9397176	10.1021/jm9704762	Mu-type opioid receptor	2
9397176	10.1021/jm9704762	Opioid receptors; mu & delta	2

Data from ChEMBL 36 via Core Engine