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Compound Detail

CHEMBL468469

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Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL468469
Phase Preclinical
Structure Type MOL
InChI Key JLVNEHKORQFVQJ-SBCNTATESA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
1.32
ALogP
5
HBA
3
HBD
73.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25NO4
MW 343.42
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.92

Activity Summary

IC50 4 meas. best 8.96
Ki 3 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.68 9.68 0.2 1
Kappa-type opioid receptor
CHEMBL237
 Ki 9.25 9.25 0.6 1
Mu-type opioid receptor
CHEMBL4354
 IC50 8.96 8.96 1.1 1
Kappa-type opioid receptor
CHEMBL3952
 IC50 8.59 8.59 2.6 1
Opioid receptors; mu/kappa/delta
CHEMBL2095181
 IC50 8.08 8.08 8.3 1
Delta-type opioid receptor
CHEMBL236
 IC50 7.5 7.5 32.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.25 7.25 56.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.21 nM 9.68 Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells 19027293
Kappa-type opioid receptor Ki = 0.56 nM 9.25 Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cel... 19027293
Mu-type opioid receptor IC50 = 1.1 nM 8.96 Inhibitory concentration was determined against Opioid receptor mu 1 using [3H]-... 7853350
Kappa-type opioid receptor IC50 = 2.6 nM 8.59 Inhibitory concentration against Opioid receptor kappa 1 using [3H]- U-69,593 ra... 7853350
Opioid receptors; mu/kappa/delta IC50 = 8.3 nM 8.08 Inhibitory concentration was determined against Opioid receptors using [3H]- bre... 7853350
Delta-type opioid receptor IC50 = 32.0 nM 7.5 Inhibitory concentration was determined against delta-opioid receptor using [3H]... 7853350
Delta-type opioid receptor Ki = 56.0 nM 7.25 Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CH... 19027293

Literature References

PubMed DOI Target Context # Activities
19027293 10.1016/j.bmcl.2008.10.134 Unchecked 2
7853350 10.1021/jm00003a020 Opioid receptors; mu/kappa/delta 1
7853350 10.1021/jm00003a020 Mu-type opioid receptor 1
7853350 10.1021/jm00003a020 Delta-type opioid receptor 1
7853350 10.1021/jm00003a020 Kappa-type opioid receptor 1
19027293 10.1016/j.bmcl.2008.10.134 Mu-type opioid receptor 1
19027293 10.1016/j.bmcl.2008.10.134 Delta-type opioid receptor 1
19027293 10.1016/j.bmcl.2008.10.134 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine