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Compound Detail

CHEMBL322875

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CC(C)=CC[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@]13CCN(C)C2C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322875
Phase Preclinical
Structure Type MOL
InChI Key MKCNXIXFBHSWPM-CAQJENOZSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
5.58
ALogP
3
HBA
2
HBD
48.5
PSA (Ų)
0.51
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 C29H32N2O2
MW 440.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 1.55

Activity Summary

Ki 5 meas. best 8.31
EC50 3 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptors; mu & delta
CHEMBL2095149
 Ki 8.31 8.31 4.9 1
Opioid receptors; delta & kappa
CHEMBL2095151
 Ki 8.07 8.07 8.6 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.29 7.29 51.4 1
Delta-type opioid receptor
CHEMBL236
 EC50 7.04 7.04 90.1 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.59 6.59 254.0 1
Kappa-type opioid receptor
CHEMBL237
 Ki 6.36 6.36 440.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 6.03 6.03 945.0 1
Mu-type opioid receptor
CHEMBL233
 EC50 5.92 5.92 1201.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptors; mu & delta Ki = 4.9 nM 8.31 Ratio of mu/delta-opioid receptors Binding affinity 12825957
Opioid receptors; delta & kappa Ki = 8.6 nM 8.07 Ratio of kappa/delta-opioid receptors Binding affinity 12825957
Delta-type opioid receptor Ki = 51.4 nM 7.29 Binding affinity for human Opioid receptor delta 1 transfected into chinese hams... 12825957
Delta-type opioid receptor EC50 = 90.1 nM 7.04 Agonistic activity towards Opioid receptor delta 1 12825957
Mu-type opioid receptor Ki = 254.0 nM 6.59 Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster... 12825957
Kappa-type opioid receptor Ki = 440.0 nM 6.36 Binding affinity in recombinant human Opioid receptor kappa 1 transfected into c... 12825957
Kappa-type opioid receptor EC50 = 945.0 nM 6.03 Agonistic activity towards Opioid receptor kappa 1 12825957
Mu-type opioid receptor EC50 = 1201.0 nM 5.92 Effective concentration agonistic activity towards Opioid receptor mu 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