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Compound Detail

CHEMBL390935

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COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3Br)C[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL390935
Phase Preclinical
Structure Type MOL
InChI Key LPLNKDACKRUXCO-WTRWFAFPSA-N
3
Targets
7
Activities
2
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

511.4
MW (Da)
3.76
ALogP
8
HBA
0
HBD
109.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27BrO8
MW 511.37
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 2.47

Activity Summary

Ki 4 meas. best 8.54
EC50 3 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 EC50 10.4 8.7733 0.0 3
Kappa-type opioid receptor
CHEMBL237
 Ki 8.54 8.53 2.9 2
Mu-type opioid receptor
CHEMBL233
 Ki 5.84 5.84 1450.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 5.12 5.12 7620.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke - - Homo sapiens
Ke - - Homo sapiens
Ke - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor EC50 = 0.04 nM 10.4 Agonist activity at human KOR expressed in CHO cells assessed as inhibition of f... 25426797
Kappa-type opioid receptor EC50 = 2.4 nM 8.62 Agonist activity at human KOPR expressed in CHO cells assessed as enhancement of... 19147366
Kappa-type opioid receptor Ki = 2.9 nM 8.54 Displacement of [3H]diprenorphine from human KOPR expressed in CHO cells 19147366
Kappa-type opioid receptor Ki = 3.0 nM 8.52 Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cel... 17580847
Kappa-type opioid receptor EC50 = 50.0 nM 7.3 Antagonist activity at human kappa opioid receptor expressed in CHO cells by [35... 17580847
Mu-type opioid receptor Ki = 1450.0 nM 5.84 Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells 17580847
Delta-type opioid receptor Ki = 7620.0 nM 5.12 Displacement of [125I]IOXY from human delta opioid receptor expressed in CHO cel... 17580847

Literature References

PubMed DOI Target Context # Activities
25426797 10.1021/jm501521d Rattus norvegicus 7
17580847 10.1021/jm070393d Kappa-type opioid receptor 4
19147366 10.1016/j.bmc.2008.12.012 Kappa-type opioid receptor 3
17580847 10.1021/jm070393d Mu-type opioid receptor 2
17580847 10.1021/jm070393d Delta-type opioid receptor 2
25426797 10.1021/jm501521d Kappa-type opioid receptor 2
17580847 10.1021/jm070393d Opioid receptors; mu & kappa 1
17580847 10.1021/jm070393d Opioid receptors; delta & kappa 1
19147366 10.1016/j.bmc.2008.12.012 Mu-type opioid receptor 1
19147366 10.1016/j.bmc.2008.12.012 Delta-type opioid receptor 1
25426797 10.1021/jm501521d Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine