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Compound Detail

CHEMBL140050

ETORPHINE
🧪 Phase II
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🧪 Phase II
CCC[C@@](C)(O)[C@H]1C[C@@]23C=C[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140050
Name ETORPHINE
Phase Phase II
Structure Type MOL
InChI Key CAHCBJPUTCKATP-FAWZKKEFSA-N

Known Names

19-propylorvinol Etorfina Etorphine IDS-NE-007 IDS-NE-007(SECT.3) M-99 FREE BASE M. 99 FREE BASE
9
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
7
Known Names

Molecular Properties

411.5
MW (Da)
3.16
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C25H33NO4
MW 411.54
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 1.98

Activity Summary

Ki 9 meas. best 9.85
IC50 8 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 IC50 9.85 9.85 0.1 1
Mu-type opioid receptor
CHEMBL270
 Ki 9.85 9.7633 0.1 3
Kappa-type opioid receptor
CHEMBL3614
 Ki 9.74 9.74 0.2 1
Delta-type opioid receptor
CHEMBL269
 Ki 9.57 9.57 0.3 1
Opioid receptors; mu/kappa/delta
CHEMBL2095181
 IC50 9.52 9.145 0.3 2
Mu-type opioid receptor
CHEMBL4354
 IC50 9.32 9.32 0.5 1
Kappa-type opioid receptor
CHEMBL237
 Ki 9.3 9.3 0.5 2
Delta-type opioid receptor
CHEMBL236
 IC50 8.89 8.89 1.3 1
Kappa-type opioid receptor
CHEMBL3952
 IC50 8.74 8.605 1.8 2
Delta-type opioid receptor
CHEMBL3222
 Ki 8.54 8.54 2.9 2
Delta-type opioid receptor
CHEMBL269
 IC50 8.13 8.13 7.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 0.14 nM 9.85 Inhibition of [3H]- DAMGO binding to Rat brain Opioid receptor mu 1 8642567
Mu-type opioid receptor Ki = 0.14 nM 9.85 Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO c... 26330078
Mu-type opioid receptor Ki = 0.14 nM 9.85 Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO c... 19211245
Kappa-type opioid receptor Ki = 0.18 nM 9.74 Binding affinity against Opioid receptor kappa 1 isolated from rat brain membran... 12954070
Mu-type opioid receptor Ki = 0.26 nM 9.59 Binding affinity against Opioid receptor mu 1 isolated from rat brain membrane w... 12954070
Delta-type opioid receptor Ki = 0.27 nM 9.57 Binding affinity against Opioid receptor delta 1 isolated from rat brain membran... 12954070
Opioid receptors; mu/kappa/delta IC50 = 0.3 nM 9.52 Evaluated the ability to protect against the irreversible antagonism of morphine... 6312042
Mu-type opioid receptor IC50 = 0.48 nM 9.32 Inhibition of opioid receptor mu by displacing 1 nM [3H]DAGO in guinea pig brain... 1335078
Kappa-type opioid receptor Ki = 0.5 nM 9.3 Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... 19211245
Kappa-type opioid receptor Ki = 0.5 nM 9.3 Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... 26330078
Delta-type opioid receptor IC50 = 1.3 nM 8.89 Inhibition of Opioid receptor delta 1 by displacing 1 nM [3H]DPDPE in guinea pig... 1335078
Opioid receptors; mu/kappa/delta IC50 = 1.7 nM 8.77 Inhibition of total opioid receptor by displacing 0.5 nM [3H]bremazocine in guin... 1335078
Kappa-type opioid receptor IC50 = 1.82 nM 8.74 Inhibition of [3H]- U69,593 binding to Guinea pig Opioid receptor kappa 1 8642567
Delta-type opioid receptor Ki = 2.9 nM 8.54 Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in ... 19211245
Delta-type opioid receptor Ki = 2.9 nM 8.54 Displacement of [3H]diprenorphine from FLAG-tagged mouse delta opioid receptor e... 26330078
Kappa-type opioid receptor IC50 = 3.4 nM 8.47 Inhibition of opioid receptor kappa by displacing 0.5 nM [3H]bremazocine in guin... 1335078
Delta-type opioid receptor IC50 = 7.37 nM 8.13 Inhibition of [3H]- DADLE binding to Rat brain Opioid receptor delta 1 8642567

Literature References

PubMed DOI Target Context # Activities
28288109 10.1038/nchembio.2334 Mas-related G-protein coupled receptor member X2 4
3007760 10.1021/jm00154a018 Opioid receptor 3
12954070 10.1021/jm030878b Mus musculus 3
19211245 10.1016/j.bmcl.2009.01.078 Mu-type opioid receptor 2
26330078 10.1016/j.bmcl.2015.06.092 Kappa-type opioid receptor 2
17367120 10.1021/jm0612463 Delta-type opioid receptor 2
26330078 10.1016/j.bmcl.2015.06.092 Delta-type opioid receptor 2
26330078 10.1016/j.bmcl.2015.06.092 Mu-type opioid receptor 2
1335078 10.1021/jm00102a012 Kappa-type opioid receptor 1
6312042 10.1021/jm00364a001 Unchecked 1
12954070 10.1021/jm030878b Delta-type opioid receptor 1
12954070 10.1021/jm030878b Mu-type opioid receptor 1
1335078 10.1021/jm00102a012 Delta-type opioid receptor 1
7277381 10.1021/jm00139a002 Rattus norvegicus 1
1335078 10.1021/jm00102a012 Mu-type opioid receptor 1
1335078 10.1021/jm00102a012 Opioid receptors; mu/kappa/delta 1
8642567 10.1021/jm950695s Unchecked 1
8642567 10.1021/jm950695s Kappa-type opioid receptor 1
8642567 10.1021/jm950695s Delta-type opioid receptor 1
8642567 10.1021/jm950695s Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine