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Compound Detail

CHEMBL108608

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COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12C/C(=C\c1ccccc1)[C@@H]3c1[nH]c3ccccc3c1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108608
Phase Preclinical
Structure Type MOL
InChI Key JLMRSZXETXDEJC-JAFNVPGYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
6.19
ALogP
3
HBA
2
HBD
48.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H32N2O2
MW 488.63
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness 0.93

Activity Summary

Ki 5 meas. best 9.4
EC50 3 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptors; mu & delta
CHEMBL2095149
 Ki 9.4 9.4 0.4 1
Opioid receptors; delta & kappa
CHEMBL2095151
 Ki 8.66 8.66 2.2 1
Mu-type opioid receptor
CHEMBL233
 Ki 8.2 8.2 6.3 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.8 7.8 15.9 1
Kappa-type opioid receptor
CHEMBL237
 Ki 7.46 7.46 34.6 1
Delta-type opioid receptor
CHEMBL236
 EC50 7.37 7.37 42.6 1
Mu-type opioid receptor
CHEMBL233
 EC50 7.35 7.35 44.7 1
Kappa-type opioid receptor
CHEMBL237
 EC50 6.49 6.49 323.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptors; mu & delta Ki = 0.4 nM 9.4 Ratio of mu/delta-opioid receptors Binding affinity 12825957
Opioid receptors; delta & kappa Ki = 2.2 nM 8.66 Ratio of kappa/delta-opioid receptors Binding affinity 12825957
Mu-type opioid receptor Ki = 6.3 nM 8.2 Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster... 12825957
Delta-type opioid receptor Ki = 15.9 nM 7.8 Binding affinity for human Opioid receptor delta 1 transfected into chinese hams... 12825957
Kappa-type opioid receptor Ki = 34.6 nM 7.46 Binding affinity in recombinant human Opioid receptor kappa 1 transfected into c... 12825957
Delta-type opioid receptor EC50 = 42.6 nM 7.37 Agonistic activity towards Opioid receptor delta 1 12825957
Mu-type opioid receptor EC50 = 44.7 nM 7.35 Effective concentration agonistic activity towards Opioid receptor mu 1 12825957
Kappa-type opioid receptor EC50 = 323.0 nM 6.49 Agonistic activity towards Opioid receptor kappa 1 12825957

Literature References

PubMed DOI Target Context # Activities
12825957 10.1021/jm030801n Delta-type opioid receptor 3
12825957 10.1021/jm030801n Kappa-type opioid receptor 3
12825957 10.1021/jm030801n Mu-type opioid receptor 3
12825957 10.1021/jm030801n Opioid receptors; delta & kappa 1
12825957 10.1021/jm030801n Opioid receptors; mu & delta 1

Data from ChEMBL 36 via Core Engine