Compound Detail

CHEMBL501451

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)Nc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL501451
Phase	Preclinical
Structure Type	MOL
InChI Key	JQERUKPESNWSQA-UIOOFZCWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

500.6

MW (Da)

2.59

ALogP

HBA

HBD

124.8

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H32N4O4
MW	500.60
Aromatic Rings	3
Heavy Atoms	37
NP-Likeness	-0.63

Activity Summary

Ki 6 meas. best 10.38

IC50 4 meas. best 8.59

EC50 2 meas. best 8.59

Kd 2 meas. best 9.04

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Delta-type opioid receptor CHEMBL236	Ki	10.38	10.38	0.0	1
Delta-type opioid receptor CHEMBL269	Ki	10.38	10.38	0.0	2
Mu-type opioid receptor CHEMBL233	Ki	9.8	9.8	0.2	1
Mu-type opioid receptor CHEMBL270	Ki	9.8	9.8	0.2	2
Mu-type opioid receptor CHEMBL2858	Kd	9.04	9.04	0.9	1
Delta-type opioid receptor CHEMBL3222	IC50	8.59	8.555	2.6	2
Mu-type opioid receptor CHEMBL4354	EC50	8.59	8.59	2.6	1
Mu-type opioid receptor CHEMBL4354	IC50	8.59	8.59	2.6	1
Delta-type opioid receptor CHEMBL3222	EC50	8.52	8.52	3.0	1
Mu-opioid receptor CHEMBL5430	IC50	8.52	8.52	3.0	1
Delta-type opioid receptor CHEMBL3222	Kd	7.47	7.47	33.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Delta-type opioid receptor	Ki	=	0.042	nM	10.38	Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synapto...	11806723
Delta-type opioid receptor	Ki	=	0.042	nM	10.38	Binding affinity to delta opioid receptor	16789756
Delta-type opioid receptor	Ki	=	0.042	nM	10.38	Displacement of [3H]deltorphin2 from delta opioid receptor in Sprague-Dawley rat...	18680274
Mu-type opioid receptor	Ki	=	0.16	nM	9.8	Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1	11806723
Mu-type opioid receptor	Ki	=	0.16	nM	9.8	Binding affinity to mu opioid receptor	16789756
Mu-type opioid receptor	Ki	=	0.16	nM	9.8	Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2...	18680274
Mu-type opioid receptor	Kd	=	0.912	nM	9.04	Opioid receptor delta 1 or Opioid receptor mu 1 antagonist activity tested in mo...	11806723
Mu-type opioid receptor	EC50	=	2.57	nM	8.59	Negative logarithm of the molar concentration of an agonist to produce 50% of th...	11806723
Mu-type opioid receptor	IC50	=	2.57	nM	8.59	Agonist activity at mu opioid receptor by guinea pig ileum assay	16789756
Delta-type opioid receptor	IC50	=	2.57	nM	8.59	Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi...	18680274
Delta-type opioid receptor	EC50	=	3.02	nM	8.52	Negative logarithm of the molar concentration required to produce 50% of the max...	11806723
Delta-type opioid receptor	IC50	=	3.02	nM	8.52	Agonist activity at delta opioid receptor by mouse vas deferens assay	16789756
Mu-opioid receptor	IC50	=	3.02	nM	8.52	Agonist activity at mu opioid receptor in Hartley guinea pig ileum myenteric ple...	18680274
Delta-type opioid receptor	Kd	=	33.88	nM	7.47	Opioid receptor delta 1 or Opioid receptor mu 1 antagonist activity tested in mo...	11806723

Literature References

PubMed	DOI	Target Context	# Activities
11806723	10.1021/jm010449i	Delta-type opioid receptor	3
11806723	10.1021/jm010449i	Mu-type opioid receptor	3
16789756	10.1021/jm0603264	Mu-type opioid receptor	2
16789756	10.1021/jm0603264	Delta-type opioid receptor	2
18680274	10.1021/jm800587e	Delta-type opioid receptor	2
16789756	10.1021/jm0603264	Opioid receptors; mu & delta	1
18680274	10.1021/jm800587e	Mu-type opioid receptor	1
18680274	10.1021/jm800587e	Unchecked	1
18680274	10.1021/jm800587e	Mu-opioid receptor	1

Data from ChEMBL 36 via Core Engine