Compound Detail

CHEMBL244265

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL244265
Phase	Preclinical
Structure Type	MOL
InChI Key	DDQFJPGOPGFERI-OIFRRMEBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

618.7

MW (Da)

3.14

ALogP

HBA

HBD

162.1

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.76

IC50 1 meas. best 5.72

Kd 1 meas. best 8.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL269	Ki	9.76	9.76	0.2	1
Delta-type opioid receptor CHEMBL3222	Kd	8.25	8.25	5.6	1
Mu-type opioid receptor CHEMBL270	Ki	7.38	7.38	41.2	1
Mu-type opioid receptor CHEMBL4354	IC50	5.72	5.72	1916.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	0.172	nM	9.76	Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat...	18311909
Delta-type opioid receptor	Kd	=	5.623	nM	8.25	Antagonist activity at delta opioid receptor in electrically stimulated-mouse va...	18311909
Mu-type opioid receptor	Ki	=	41.2	nM	7.38	Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2...	18311909
Mu-type opioid receptor	IC50	=	1916.0	nM	5.72	Agonist activity at mu opioid receptor in Hartley guinea pig assessed as inhibit...	18311909

PubMed	DOI	Target Context	# Activities
18311909	10.1021/jm7014765	Delta-type opioid receptor	2
18311909	10.1021/jm7014765	Mu-type opioid receptor	2
18311909	10.1021/jm7014765	Unchecked	1

Data from ChEMBL 36 via Core Engine