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Compound Detail

CHEMBL150052

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C[C@@H]1CN(C/C=C/c2ccccc2)CC[C@]1(C)c1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150052
Phase Preclinical
Structure Type MOL
InChI Key SUIRCGLIUIROIR-FIHPSEJCSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

321.5
MW (Da)
4.71
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO
MW 321.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.55

Activity Summary

Ki 6 meas. best 10.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL4354
 Ki 10.41 9.77 0.0 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.98 7.945 1.0 2
Delta-type opioid receptor
CHEMBL236
 Ki 8.83 7.66 1.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.039 nM 10.41 Inhibition of [35S]GTP-gamma-S, binding from Opioid receptor mu 1 in Guinea pig ... 9857089
Mu-type opioid receptor Ki = 0.74 nM 9.13 Binding affinity determined on Opioid receptor mu 1 in Guinea pig brain membrane... 9857089
Kappa-type opioid receptor Ki = 1.04 nM 8.98 Inhibition of [35S]GTP-gamma-S, binding from Opioid receptor kappa 1 in Guinea p... 9857089
Delta-type opioid receptor Ki = 1.48 nM 8.83 Inhibition of [35S]GTP-gamma-S, binding from Opioid receptor delta 1 in Guinea p... 9857089
Kappa-type opioid receptor Ki = 122.0 nM 6.91 Binding affinity determined on Opioid receptor kappa 1 in Guinea pig brain membr... 9857089
Delta-type opioid receptor Ki = 322.0 nM 6.49 Binding affinity determined on Opioid receptor delta 1 in Guinea pig brain membr... 9857089

Literature References

PubMed DOI Target Context # Activities
9857089 10.1021/jm980511k Mu-type opioid receptor 2
9857089 10.1021/jm980511k Delta-type opioid receptor 2
9857089 10.1021/jm980511k Kappa-type opioid receptor 2
9857089 10.1021/jm980511k Opioid receptors; mu & kappa 1
9857089 10.1021/jm980511k Opioid receptors; delta & kappa 1

Data from ChEMBL 36 via Core Engine