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Compound Detail

CHEMBL611159

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C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL611159
Phase Preclinical
Structure Type MOL
InChI Key KQWVAUSXZDRQPZ-VHSZZVNMSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
4.85
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H39N3O2
MW 449.64
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.90

Activity Summary

IC50 12 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL3222
 IC50 8.97 8.3467 1.1 3
Delta-type opioid receptor
CHEMBL269
 IC50 8.31 7.57 4.9 3
Mu-type opioid receptor
CHEMBL4354
 IC50 5.82 5.54 1517.0 2
Mu-type opioid receptor
CHEMBL270
 IC50 5.61 5.2825 2467.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor IC50 = 1.06 nM 8.97 Tested for inhibition of binding of [3H]DADLE to mouse brain membranes depleted ... 8035418
Delta-type opioid receptor IC50 = 2.73 nM 8.56 Tested for agonist activity against delta opioid receptor mouse vas deferens 8035418
Delta-type opioid receptor IC50 = 4.88 nM 8.31 Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1 9057856
Delta-type opioid receptor IC50 = 30.89 nM 7.51 Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioi... 9057856
Delta-type opioid receptor IC50 = 63.3 nM 7.2 Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1 9057856
Delta-type opioid receptor IC50 = 63.3 nM 7.2 Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H... 9288176
Mu-type opioid receptor IC50 = 1517.0 nM 5.82 Agonist activity was evaluated in guinea pig ileum (GPI) preparations at Opioid ... 9057856
Mu-type opioid receptor IC50 = 2467.0 nM 5.61 Evaluated for inhibition of [3H]DAMGO binding from mu receptor in rat brain memb... 8035418
Mu-type opioid receptor IC50 = 5457.0 nM 5.26 Tested for agonist activity against mu opioid receptor in guinea pig ileum 8035418
Mu-type opioid receptor IC50 = 5712.0 nM 5.24 Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 us... 9057856
Mu-type opioid receptor IC50 = 5712.0 nM 5.24 Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DA... 9288176
Mu-type opioid receptor IC50 = 9138.0 nM 5.04 Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 us... 9057856

Literature References

PubMed DOI Target Context # Activities
9057856 10.1021/jm960319n Mu-type opioid receptor 3
9057856 10.1021/jm960319n Delta-type opioid receptor 3
9057856 10.1021/jm960319n Opioid receptors; mu & delta 2
8035418 10.1021/jm00040a002 Mu-type opioid receptor 2
8035418 10.1021/jm00040a002 Delta-type opioid receptor 2
8035418 10.1021/jm00040a002 Unchecked 2
9057856 10.1021/jm960319n Unchecked 1
9288176 10.1021/jm970106d Mu-type opioid receptor 1
9288176 10.1021/jm970106d Delta-type opioid receptor 1
9288176 10.1021/jm970106d Kappa-type opioid receptor 1
9288176 10.1021/jm970106d Opioid receptors; mu & delta 1

Data from ChEMBL 36 via Core Engine