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Compound Detail

CHEMBL107207

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

Basic Information

ChEMBL ID CHEMBL107207
Phase Preclinical
Structure Type MOL
InChI Key MKHNANMCTRPLDO-BXQCVQRUSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
5.45
ALogP
3
HBA
2
HBD
48.5
PSA (Ų)
0.50
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 C29H32N2O2
MW 440.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 1.22

Activity Summary

Ki 5 meas. best 9.52
EC50 3 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptors; delta & kappa
CHEMBL2095151
 Ki 9.52 9.52 0.3 1
Opioid receptors; mu & delta
CHEMBL2095149
 Ki 8.49 8.49 3.2 1
Kappa-type opioid receptor
CHEMBL237
 Ki 7.55 7.55 28.4 1
Delta-type opioid receptor
CHEMBL236
 Ki 6.99 6.99 103.0 1
Delta-type opioid receptor
CHEMBL236
 EC50 6.68 6.68 211.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.48 6.48 330.0 1
Kappa-type opioid receptor
CHEMBL237
 EC50 6.06 6.06 866.0 1
Mu-type opioid receptor
CHEMBL233
 EC50 5.99 5.99 1016.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptors; delta & kappa Ki = 0.3 nM 9.52 Ratio of kappa/delta-opioid receptors Binding affinity 12825957
Opioid receptors; mu & delta Ki = 3.2 nM 8.49 Ratio of mu/delta-opioid receptors Binding affinity 12825957
Kappa-type opioid receptor Ki = 28.4 nM 7.55 Binding affinity in recombinant human Opioid receptor kappa 1 transfected into c... 12825957
Delta-type opioid receptor Ki = 103.0 nM 6.99 Binding affinity for human Opioid receptor delta 1 transfected into chinese hams... 12825957
Delta-type opioid receptor EC50 = 211.0 nM 6.68 Agonistic activity towards Opioid receptor delta 1 12825957
Mu-type opioid receptor Ki = 330.0 nM 6.48 Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster... 12825957
Kappa-type opioid receptor EC50 = 866.0 nM 6.06 Agonistic activity towards Opioid receptor kappa 1 12825957
Mu-type opioid receptor EC50 = 1016.0 nM 5.99 Effective concentration agonistic activity towards Opioid receptor mu 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