Compound Detail

CHEMBL104436

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Cc1cc(O)cc(C)c1C[C@@H](C(=O)N1Cc2ccccc2CC1C(=O)O)N(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL104436
Phase	Preclinical
Structure Type	MOL
InChI Key	MDTMCHLPEWCDEO-BGERDNNASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.5

MW (Da)

2.52

ALogP

HBA

HBD

81.1

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 9.4

Ki 2 meas. best 9.93

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL269	Ki	9.93	9.93	0.1	1
Delta-type opioid receptor CHEMBL3222	Kd	9.4	9.4	0.4	1
Mu-type opioid receptor CHEMBL4354	Kd	5.8	5.8	1584.9	1
Mu-type opioid receptor CHEMBL270	Ki	5.61	5.61	2435.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	0.118	nM	9.93	Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE	9301674
Delta-type opioid receptor	Kd	=	0.3981	nM	9.4	Antagonist activity against Opioid receptor delta 1 in mouse vas deferens assay	9301674
Mu-type opioid receptor	Kd	=	1584.89	nM	5.8	Antagonist activity against Opioid receptor mu 1 iin a guinea pig ileum assay	9301674
Mu-type opioid receptor	Ki	=	2435.0	nM	5.61	Binding affinity for Opioid receptor mu 1 by displacement of [3H]- DAGO	9301674

PubMed	DOI	Target Context	# Activities
9301674	10.1021/jm9607663	Delta-type opioid receptor	3
9301674	10.1021/jm9607663	Mu-type opioid receptor	3
9301674	10.1021/jm9607663	Opioid receptors; mu & delta	1

Data from ChEMBL 36 via Core Engine