Compound Detail

CHEMBL442577

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL442577
Phase	Preclinical
Structure Type	MOL
InChI Key	USVQTDLSVBRMCR-YGPDHOBYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

555.6

MW (Da)

3.04

ALogP

HBA

HBD

161.6

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C31H33N5O5
MW	555.64
Aromatic Rings	4
Heavy Atoms	41
NP-Likeness	-0.47

Activity Summary

IC50 6 meas. best 9.92

Ki 6 meas. best 9.36

Kd 1 meas. best 9.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL3222	IC50	9.92	8.5333	0.1	3
Mu-opioid receptor CHEMBL5430	IC50	9.92	9.92	0.1	1
Delta-type opioid receptor CHEMBL3222	Kd	9.9	9.9	0.1	1
Delta-type opioid receptor CHEMBL269	Ki	9.36	9.3533	0.4	3
Mu-type opioid receptor CHEMBL270	Ki	7.27	7.27	53.9	3
Mu-type opioid receptor CHEMBL4354	IC50	5.76	5.76	1724.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	IC50	=	0.12	nM	9.92	In vitro inhibitory activity against electrically evoked contractions of in mous...	12459023
Mu-opioid receptor	IC50	=	0.12	nM	9.92	Agonist activity at mu opioid receptor in Hartley guinea pig ileum myenteric ple...	18680274
Delta-type opioid receptor	IC50	=	0.12	nM	9.92	Agonist activity at delta opioid receptor in mouse vas deference	20637637
Delta-type opioid receptor	Kd	=	0.1259	nM	9.9	Antagonist activity at delta opioid receptor in mouse vas deferens assessed as e...	18680274
Delta-type opioid receptor	Ki	=	0.44	nM	9.36	Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley ra...	20637637
Delta-type opioid receptor	Ki	=	0.443	nM	9.35	Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain P2 synap...	12459023
Delta-type opioid receptor	Ki	=	0.443	nM	9.35	Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat...	18680274
Mu-type opioid receptor	Ki	=	53.9	nM	7.27	Inhibition of [3H]DAGO binding to Opioid receptor mu 1 of rat brain P2 synaptoso...	12459023
Mu-type opioid receptor	Ki	=	53.9	nM	7.27	Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2...	18680274
Mu-type opioid receptor	Ki	=	53.9	nM	7.27	Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2...	20637637
Mu-type opioid receptor	IC50	=	1724.0	nM	5.76	In vitro inhibitory activity against electrically evoked contractions of guinea ...	12459023
Delta-type opioid receptor	IC50	=	1724.0	nM	5.76	Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi...	18680274
Mu-type opioid receptor	IC50	=	1724.0	nM	5.76	Agonist activity at mu opioid receptor in Hartley guinea pig small intestine	20637637

Literature References

PubMed	DOI	Target Context	# Activities
18680274	10.1021/jm800587e	Mus musculus	8
18680274	10.1021/jm800587e	Delta-type opioid receptor	3
12459023	10.1021/jm020336e	Delta-type opioid receptor	2
12459023	10.1021/jm020336e	Mu-type opioid receptor	2
20637637	10.1016/j.bmc.2010.06.073	Delta-type opioid receptor	2
20637637	10.1016/j.bmc.2010.06.073	Mu-type opioid receptor	2
12459023	10.1021/jm020336e	Unchecked	1
18680274	10.1021/jm800587e	Mu-type opioid receptor	1
18680274	10.1021/jm800587e	Mu-opioid receptor	1
18680274	10.1021/jm800587e	Unchecked	1
18680274	10.1021/jm800587e	Brain	1
18680274	10.1021/jm800587e	Plasma	1
20637637	10.1016/j.bmc.2010.06.073	Unchecked	1

Data from ChEMBL 36 via Core Engine