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Compound Detail

CHEMBL424698

SALVINORIN B
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COC(=O)[C@@H]1C[C@H](O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL424698
Name SALVINORIN B
Phase Preclinical
Structure Type MOL
InChI Key BLTMVAIOAAGYAR-CEFSSPBYSA-N
1
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
2.43
ALogP
7
HBA
1
HBD
103.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H26O7
MW 390.43
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 2.88

Activity Summary

Ki 5 meas. best 9.14
EC50 4 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 EC50 9.22 7.675 0.6 4
Kappa-type opioid receptor
CHEMBL237
 Ki 9.14 7.172 0.7 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor EC50 = 0.6 nM 9.22 Agonist activity at human kappa opioid receptor expressed in CHO cell membranes ... 26330078
Kappa-type opioid receptor Ki = 0.73 nM 9.14 Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... 26330078
Kappa-type opioid receptor EC50 = 2.4 nM 8.62 Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells a... 28376298
Kappa-type opioid receptor Ki = 155.0 nM 6.81 Inhibition of [3H]diprenorphine binding to human Opioid receptor kappa 1 express... 15869877
Kappa-type opioid receptor Ki = 155.0 nM 6.81 Inhibition of [3H]diprenorphine binding to human KOR expressed in CHO cells 16777411
Kappa-type opioid receptor Ki = 280.0 nM 6.55 Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cel... 17580847
Kappa-type opioid receptor Ki = 280.0 nM 6.55 Displacement of [125I]IOXY from human recombinant kappa opioid receptor expresse... 18380425
Kappa-type opioid receptor EC50 = 371.0 nM 6.43 Effective concentration for activation of human Opioid receptor kappa 1 expresse... 15869877
Kappa-type opioid receptor EC50 = 371.0 nM 6.43 Enhancement of [35S]GTP-gamma-S binding to human KOR expressed in CHO cells 16777411

Literature References

PubMed DOI Target Context # Activities
26330078 10.1016/j.bmcl.2015.06.092 Kappa-type opioid receptor 4
16777411 10.1016/j.bmcl.2006.05.093 Kappa-type opioid receptor 3
15869877 10.1016/j.bmcl.2005.03.113 Kappa-type opioid receptor 3
18380425 10.1021/jm701162g Unchecked 2
28376298 10.1021/acs.jmedchem.7b00148 Kappa-type opioid receptor 2
26330078 10.1016/j.bmcl.2015.06.092 Mu-type opioid receptor 2
26330078 10.1016/j.bmcl.2015.06.092 Delta-type opioid receptor 2
18380425 10.1021/jm701162g Mu-type opioid receptor 1
18380425 10.1021/jm701162g Delta-type opioid receptor 1
18380425 10.1021/jm701162g Kappa-type opioid receptor 1
17580847 10.1021/jm070393d Opioid receptors; delta & kappa 1
23587424 10.1016/j.bmcl.2013.03.111 Kappa-type opioid receptor 1
23587424 10.1016/j.bmcl.2013.03.111 Delta-type opioid receptor 1
23587424 10.1016/j.bmcl.2013.03.111 Mu-type opioid receptor 1
17580847 10.1021/jm070393d Opioid receptors; mu & kappa 1
17580847 10.1021/jm070393d Kappa-type opioid receptor 1
17580847 10.1021/jm070393d Delta-type opioid receptor 1
17580847 10.1021/jm070393d Mu-type opioid receptor 1
28376298 10.1021/acs.jmedchem.7b00148 Delta-type opioid receptor 1
28376298 10.1021/acs.jmedchem.7b00148 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine