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Compound Detail

CHEMBL109040

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COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]12CCC(=O)[C@H]3/C(=C/c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109040
Phase Preclinical
Structure Type MOL
InChI Key RNXZIQREMYDCBE-YOCRKOMBSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
4.35
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.79
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 C27H29NO3
MW 415.53
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.28

Activity Summary

Ki 5 meas. best 10.4
EC50 3 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptors; delta & kappa
CHEMBL2095151
 Ki 10.4 10.4 0.0 1
Opioid receptors; mu & delta
CHEMBL2095149
 Ki 10.1 10.1 0.1 1
Kappa-type opioid receptor
CHEMBL237
 Ki 9.7 9.7 0.2 1
Mu-type opioid receptor
CHEMBL233
 Ki 9.37 9.37 0.4 1
Delta-type opioid receptor
CHEMBL236
 EC50 8.38 8.38 4.2 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.26 8.26 5.5 1
Mu-type opioid receptor
CHEMBL233
 EC50 8.17 8.17 6.7 1
Kappa-type opioid receptor
CHEMBL237
 EC50 7.76 7.76 17.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptors; delta & kappa Ki = 0.04 nM 10.4 Ratio of kappa/delta-opioid receptors Binding affinity 12825957
Opioid receptors; mu & delta Ki = 0.08 nM 10.1 Ratio of mu/delta-opioid receptors Binding affinity 12825957
Kappa-type opioid receptor Ki = 0.2 nM 9.7 Binding affinity in recombinant human Opioid receptor kappa 1 transfected into c... 12825957
Mu-type opioid receptor Ki = 0.43 nM 9.37 Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster... 12825957
Delta-type opioid receptor EC50 = 4.19 nM 8.38 Agonistic activity towards Opioid receptor delta 1 12825957
Delta-type opioid receptor Ki = 5.5 nM 8.26 Binding affinity for human Opioid receptor delta 1 transfected into chinese hams... 12825957
Mu-type opioid receptor EC50 = 6.7 nM 8.17 Effective concentration agonistic activity towards Opioid receptor mu 1 12825957
Kappa-type opioid receptor EC50 = 17.5 nM 7.76 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