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Compound Detail

CHEMBL4795492

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CCC(=O)N(Cc1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795492
Phase Preclinical
Structure Type MOL
InChI Key SZQGSEKOXWECKF-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

515.7
MW (Da)
5.00
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.39
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H38FN3O2
MW 515.67
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.04

Activity Summary

EC50 8 meas. best 10.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptors; mu and delta
CHEMBL2221343
 EC50 10.5 10.48 0.0 2
Mu-type opioid receptor
CHEMBL233
 EC50 9.4 8.16 0.4 2
Opioid receptors; mu & delta
CHEMBL2095149
 EC50 9.1 7.945 0.8 2
Delta-type opioid receptor
CHEMBL236
 EC50 6.76 6.39 172.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptors; mu and delta EC50 = 0.03162 nM 10.5 Agonist activity at MOR/DOR in wild-type C57BL6 mouse spinal cord membranes asse... 33170687
Opioid receptors; mu and delta EC50 = 0.0348 nM 10.46 Agonist activity at MOR/DOR in wild-type C57BL6 mouse spinal cord membranes asse... 33170687
Mu-type opioid receptor EC50 = 0.4 nM 9.4 Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in huma... 33170687
Opioid receptors; mu & delta EC50 = 0.8 nM 9.1 Agonist activity at EA-fragment beta-arrestin-tagged human MOR/DOR expressed in ... 33170687
Mu-type opioid receptor EC50 = 119.0 nM 6.92 Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in huma... 33170687
Opioid receptors; mu & delta EC50 = 162.0 nM 6.79 Agonist activity at EA-fragment beta-arrestin-tagged human MOR/DOR expressed in ... 33170687
Delta-type opioid receptor EC50 = 172.0 nM 6.76 Agonist activity at EA-fragment beta-arrestin-tagged human DOR expressed in huma... 33170687
Delta-type opioid receptor EC50 = 960.0 nM 6.02 Agonist activity at EA-fragment beta-arrestin-tagged human DOR expressed in huma... 33170687

Literature References

PubMed DOI Target Context # Activities
33170687 10.1021/acs.jmedchem.0c00901 Mus musculus 8
33170687 10.1021/acs.jmedchem.0c00901 Unchecked 7
33170687 10.1021/acs.jmedchem.0c00901 Mu-type opioid receptor 6
33170687 10.1021/acs.jmedchem.0c00901 Delta-type opioid receptor 6
33170687 10.1021/acs.jmedchem.0c00901 Opioid receptors; mu & delta 5
33170687 10.1021/acs.jmedchem.0c00901 Opioid receptors; mu and delta 3
33170687 10.1021/acs.jmedchem.0c00901 Rattus norvegicus 3

Data from ChEMBL 36 via Core Engine