Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL107420

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12C/C(=C(/C)c1ccccc1)[C@@H]3c1[nH]c3ccccc3c1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107420
Phase Preclinical
Structure Type MOL
InChI Key JIODEYLJTASFJC-KQVVFFMJSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

502.7
MW (Da)
6.58
ALogP
3
HBA
2
HBD
48.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H34N2O2
MW 502.66
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness 0.90

Activity Summary

Ki 5 meas. best 10.52
EC50 3 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptors; delta & kappa
CHEMBL2095151
 Ki 10.52 10.52 0.0 1
Opioid receptors; mu & delta
CHEMBL2095149
 Ki 9.22 9.22 0.6 1
Kappa-type opioid receptor
CHEMBL237
 Ki 9.21 9.21 0.6 1
Mu-type opioid receptor
CHEMBL233
 Ki 7.87 7.87 13.4 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.63 7.63 23.2 1
Kappa-type opioid receptor
CHEMBL237
 EC50 7.08 7.08 82.4 1
Mu-type opioid receptor
CHEMBL233
 EC50 6.86 6.86 139.0 1
Delta-type opioid receptor
CHEMBL236
 EC50 6.43 6.43 368.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptors; delta & kappa Ki = 0.03 nM 10.52 Ratio of kappa/delta-opioid receptors Binding affinity 12825957
Opioid receptors; mu & delta Ki = 0.6 nM 9.22 Ratio of mu/delta-opioid receptors Binding affinity 12825957
Kappa-type opioid receptor Ki = 0.61 nM 9.21 Binding affinity in recombinant human Opioid receptor kappa 1 transfected into c... 12825957
Mu-type opioid receptor Ki = 13.4 nM 7.87 Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster... 12825957
Delta-type opioid receptor Ki = 23.2 nM 7.63 Binding affinity for human Opioid receptor delta 1 transfected into chinese hams... 12825957
Kappa-type opioid receptor EC50 = 82.4 nM 7.08 Agonistic activity towards Opioid receptor kappa 1 12825957
Mu-type opioid receptor EC50 = 139.0 nM 6.86 Effective concentration agonistic activity towards Opioid receptor mu 1 12825957
Delta-type opioid receptor EC50 = 368.0 nM 6.43 Agonistic activity towards Opioid receptor delta 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