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Compound Detail

CHEMBL1612697

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CCOC(=O)C1(CCc2ccccc2)CCN(Cc2ccc(NC(C)=O)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1612697
Phase Preclinical
Structure Type MOL
InChI Key VUXRYYSKTWDPLO-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
4.42
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N2O3
MW 408.54
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.82

Activity Summary

EC50 12 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptors; mu & delta
CHEMBL2095149
 EC50 7.68 6.7967 21.0 3
Mu-type opioid receptor
CHEMBL233
 EC50 7.27 5.98 54.0 5
Delta-type opioid receptor
CHEMBL236
 EC50 7.27 5.9475 54.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptors; mu & delta EC50 = 21.0 nM 7.68 Agonist activity at EA-fragment beta-arrestin-tagged human MOR/DOR expressed in ... 33170687
Delta-type opioid receptor EC50 = 54.0 nM 7.27 Inhibition of delta opioid receptor (unknown origin) expressed in human UO5S cel... 31550662
Mu-type opioid receptor EC50 = 54.0 nM 7.27 Inhibition of mu opioid receptor (unknown origin) expressed in human UO5S cells ... 31550662
Mu-type opioid receptor EC50 = 125.0 nM 6.9 Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in huma... 33170687
Opioid receptors; mu & delta EC50 = 226.94 nM 6.64 PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... -
Delta-type opioid receptor EC50 = 812.0 nM 6.09 Agonist activity at EA-fragment beta-arrestin-tagged human DOR expressed in huma... 33170687
Opioid receptors; mu & delta EC50 = 861.0 nM 6.07 Agonist activity at EA-fragment beta-arrestin-tagged human MOR/DOR expressed in ... 33170687
Mu-type opioid receptor EC50 = 945.0 nM 6.03 Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in huma... 33170687
Delta-type opioid receptor EC50 = 4502.0 nM 5.35 PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (... -
Delta-type opioid receptor EC50 = 8300.0 nM 5.08 Inhibition of delta opioid receptor (unknown origin) expressed in human UO5S cel... 31550662
Mu-type opioid receptor EC50 = 8300.0 nM 5.08 Inhibition of mu opioid receptor (unknown origin) expressed in human UO5S cells ... 31550662
Mu-type opioid receptor EC50 = 24291.0 nM 4.62 PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (... -

Literature References

PubMed DOI Target Context # Activities
31550662 10.1016/j.ejmech.2019.111701 Delta-type opioid receptor 4
31550662 10.1016/j.ejmech.2019.111701 Mu-type opioid receptor 4
33170687 10.1021/acs.jmedchem.0c00901 Mu-type opioid receptor 4
33170687 10.1021/acs.jmedchem.0c00901 Opioid receptors; mu & delta 4
33170687 10.1021/acs.jmedchem.0c00901 Delta-type opioid receptor 3
33170687 10.1021/acs.jmedchem.0c00901 Mus musculus 1
33170687 10.1021/acs.jmedchem.0c00901 Unchecked 1

Data from ChEMBL 36 via Core Engine