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Compound Detail

CHEMBL110461

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CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(C/C=C/c2ccccc2)C1C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110461
Phase Preclinical
Structure Type MOL
InChI Key VHAISVIZOZORLQ-TYSZLRMISA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
6.33
ALogP
3
HBA
2
HBD
48.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
3
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 1.21

Activity Summary

Ki 5 meas. best 8.46
EC50 3 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptors; mu & delta
CHEMBL2095149
 Ki 8.46 8.46 3.5 1
Opioid receptors; delta & kappa
CHEMBL2095151
 Ki 8.12 8.12 7.5 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.9 7.9 12.5 1
Delta-type opioid receptor
CHEMBL236
 EC50 7.66 7.66 21.8 1
Mu-type opioid receptor
CHEMBL233
 Ki 7.36 7.36 43.8 1
Kappa-type opioid receptor
CHEMBL237
 Ki 7.03 7.03 94.2 1
Mu-type opioid receptor
CHEMBL233
 EC50 6.09 6.09 804.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 5.69 5.69 2046.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptors; mu & delta Ki = 3.5 nM 8.46 Ratio of mu/delta-opioid receptors Binding affinity 12825957
Opioid receptors; delta & kappa Ki = 7.5 nM 8.12 Ratio of kappa/delta-opioid receptors Binding affinity 12825957
Delta-type opioid receptor Ki = 12.5 nM 7.9 Binding affinity for human Opioid receptor delta 1 transfected into chinese hams... 12825957
Delta-type opioid receptor EC50 = 21.8 nM 7.66 Agonistic activity towards Opioid receptor delta 1 12825957
Mu-type opioid receptor Ki = 43.8 nM 7.36 Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster... 12825957
Kappa-type opioid receptor Ki = 94.2 nM 7.03 Binding affinity in recombinant human Opioid receptor kappa 1 transfected into c... 12825957
Mu-type opioid receptor EC50 = 804.0 nM 6.09 Effective concentration agonistic activity towards Opioid receptor mu 1 12825957
Kappa-type opioid receptor EC50 = 2046.0 nM 5.69 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