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Compound Detail

CHEMBL171763

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Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171763
Phase Preclinical
Structure Type MOL
InChI Key DGIVTTGQFOQCPP-OQHSHRKDSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
2.13
ALogP
4
HBA
4
HBD
104.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N3O3
MW 397.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.03

Activity Summary

IC50 6 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptor
CHEMBL2094129
 IC50 10.0 10.0 0.1 1
Mu-type opioid receptor
CHEMBL270
 IC50 9.89 9.795 0.1 2
Delta-type opioid receptor
CHEMBL269
 IC50 8.07 8.045 8.6 2
Kappa-type opioid receptor
CHEMBL3614
 IC50 6.66 6.66 221.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptor IC50 = 0.1 nM 10.0 Affinity for the opioid receptor by displacement of tritiated naloxone from rat ... 7908696
Mu-type opioid receptor IC50 = 0.13 nM 9.89 Inhibitory concentration was evaluated against mu opioid receptor by the displac... 7908696
Mu-type opioid receptor IC50 = 0.2 nM 9.7 Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO ... 7908696
Delta-type opioid receptor IC50 = 8.6 nM 8.07 Displacement of [3H]DSLET from rat brain membrane delta opioid receptor 7908696
Delta-type opioid receptor IC50 = 9.57 nM 8.02 Inhibitory concentration was evaluated against delta opioid receptor by the disp... 7908696
Kappa-type opioid receptor IC50 = 221.0 nM 6.66 Inhibitory concentration was evaluated against kappa opioid receptor by displace... 7908696

Literature References

PubMed DOI Target Context # Activities
7908696 10.1021/jm00033a005 Mu-type opioid receptor 2
7908696 10.1021/jm00033a005 Delta-type opioid receptor 2
7908696 10.1021/jm00033a005 Mus musculus 2
7908696 10.1021/jm00033a005 Opioid receptor 1
7908696 10.1021/jm00033a005 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine