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Compound Detail

CHEMBL302454

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COc1cccc2c3c([nH]c12)CC1CC3(c2cccc(O)c2)CCN1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL302454
Phase Preclinical
Structure Type MOL
InChI Key ZIOKSJYZYLYKRX-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
3.82
ALogP
3
HBA
2
HBD
48.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N2O2
MW 348.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.56

Activity Summary

IC50 10 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 IC50 8.36 8.21 4.4 2
Mu-type opioid receptor
CHEMBL270
 IC50 7.54 7.535 28.8 2
Delta-type opioid receptor
CHEMBL3222
 IC50 6.78 6.675 165.0 2
Kappa-type opioid receptor
CHEMBL3952
 IC50 5.75 5.575 1770.0 2
Mu-type opioid receptor
CHEMBL4354
 IC50 5.71 5.625 1949.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor IC50 = 4.4 nM 8.36 Inhibition of [3H]- DADLE binding to Rat brain Opioid receptor delta 1 8642567
Delta-type opioid receptor IC50 = 8.7 nM 8.06 Inhibition of [3H]- DADLE binding to Rat brain Opioid receptor delta 1 8642567
Mu-type opioid receptor IC50 = 28.8 nM 7.54 Inhibition of [3H]- DAMGO binding to Rat brain Opioid receptor mu 1 8642567
Mu-type opioid receptor IC50 = 29.4 nM 7.53 Inhibition of [3H]- DAMGO binding to Rat brain Opioid receptor mu 1 8642567
Delta-type opioid receptor IC50 = 165.0 nM 6.78 Agonistic activity towards Opioid receptor delta 1 as inhibitory activity toward... 8642567
Delta-type opioid receptor IC50 = 270.0 nM 6.57 Agonistic activity towards Opioid receptor delta 1 as inhibitory activity toward... 8642567
Kappa-type opioid receptor IC50 = 1770.0 nM 5.75 Inhibition of [3H]- U69,593 binding to Guinea pig Opioid receptor kappa 1 8642567
Mu-type opioid receptor IC50 = 1949.0 nM 5.71 Agonistic activity for Opioid receptor mu 1 as inhibitory activity towards elect... 8642567
Mu-type opioid receptor IC50 = 2893.0 nM 5.54 Agonistic activity for Opioid receptor mu 1 as inhibitory activity towards elect... 8642567
Kappa-type opioid receptor IC50 = 3959.0 nM 5.4 Inhibition of [3H]- U69,593 binding to Guinea pig Opioid receptor kappa 1 8642567

Literature References

PubMed DOI Target Context # Activities
8642567 10.1021/jm950695s Mu-type opioid receptor 4
8642567 10.1021/jm950695s Delta-type opioid receptor 4
8642567 10.1021/jm950695s Unchecked 4
8642567 10.1021/jm950695s Kappa-type opioid receptor 2
8642567 10.1021/jm950695s Opioid receptors; mu & delta 2

Data from ChEMBL 36 via Core Engine