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Compound Detail

CHEMBL320306

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C/C=C1\C[C@@]23Cc4c([nH]c5ccccc45)[C@@H]1[C@@]21CCN(C)C3Cc2ccc(OC)c(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320306
Phase Preclinical
Structure Type MOL
InChI Key LCAPOJSUBMKLGT-XCXOOCPHSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
5.06
ALogP
3
HBA
2
HBD
48.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N2O2
MW 426.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 1.33

Activity Summary

Ki 5 meas. best 8.82
EC50 3 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptors; mu & delta
CHEMBL2095149
 Ki 8.82 8.82 1.5 1
Opioid receptors; delta & kappa
CHEMBL2095151
 Ki 8.54 8.54 2.9 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.08 7.08 82.5 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.91 6.91 122.0 1
Delta-type opioid receptor
CHEMBL236
 EC50 6.66 6.66 221.0 1
Kappa-type opioid receptor
CHEMBL237
 Ki 6.62 6.62 239.0 1
Mu-type opioid receptor
CHEMBL233
 EC50 5.78 5.78 1644.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 5.66 5.66 2210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptors; mu & delta Ki = 1.5 nM 8.82 Ratio of mu/delta-opioid receptors Binding affinity 12825957
Opioid receptors; delta & kappa Ki = 2.9 nM 8.54 Ratio of kappa/delta-opioid receptors Binding affinity 12825957
Delta-type opioid receptor Ki = 82.5 nM 7.08 Binding affinity for human Opioid receptor delta 1 transfected into chinese hams... 12825957
Mu-type opioid receptor Ki = 122.0 nM 6.91 Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster... 12825957
Delta-type opioid receptor EC50 = 221.0 nM 6.66 Agonistic activity towards Opioid receptor delta 1 12825957
Kappa-type opioid receptor Ki = 239.0 nM 6.62 Binding affinity in recombinant human Opioid receptor kappa 1 transfected into c... 12825957
Mu-type opioid receptor EC50 = 1644.0 nM 5.78 Effective concentration agonistic activity towards Opioid receptor mu 1 12825957
Kappa-type opioid receptor EC50 = 2210.0 nM 5.66 Agonistic activity towards opioid receptor kappa 1 12825957

Literature References

PubMed DOI Target Context # Activities
12825957 10.1021/jm030801n Kappa-type opioid receptor 3
12825957 10.1021/jm030801n Mu-type opioid receptor 3
12825957 10.1021/jm030801n Delta-type opioid receptor 2
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