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Compound Detail

CHEMBL610293

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O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)CC12Cc1ccccc1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL610293
Phase Preclinical
Structure Type MOL
InChI Key WLGQGKOZUDOESI-NZHOUOPXSA-N
6
Targets
7
Activities
1
Assay Types
3
PK Parameters
16
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
2.92
ALogP
5
HBA
2
HBD
70.0
PSA (Ų)
0.75
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 C28H29NO4
MW 443.54
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 1.09

Activity Summary

Ki 7 meas. best 10.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 10.33 10.33 0.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 9.6 9.6 0.2 1
Delta-type opioid receptor
CHEMBL3222
 Ki 9.6 9.6 0.2 1
Mu-type opioid receptor
CHEMBL233
 Ki 8.85 8.83 1.4 2
Mu-type opioid receptor
CHEMBL2858
 Ki 8.82 8.82 1.5 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.9 7.9 12.5 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 0.78 nM -
Ke 4.2 nM Cavia porcellus
Ke 105.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.047 nM 10.33 Tested for binding activity against delta opioid receptor using [3H]naltridole l... 8126697
Delta-type opioid receptor Ki = 0.25 nM 9.6 Inhibition of [3H]-NTI binding to Opioid receptor delta 1 from mouse brain membr... 9301669
Delta-type opioid receptor Ki = 0.25 nM 9.6 The compound tested for agonistic activity against Opioid receptor delta 1 using... 9171881
Mu-type opioid receptor Ki = 1.4 nM 8.85 Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand 8126697
Mu-type opioid receptor Ki = 1.5 nM 8.82 Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 from mouse brain membran... 9301669
Mu-type opioid receptor Ki = 1.53 nM 8.81 The compound tested for agonistic activity against Opioid receptor mu 1 using [3... 9171881
Kappa-type opioid receptor Ki = 12.5 nM 7.9 Tested for binding activity against kappa opioid receptor using [3H]U-69593 liga... 8126697

Literature References

PubMed DOI Target Context # Activities
8126697 10.1021/jm00031a006 Mus musculus 8
8126697 10.1021/jm00031a006 Delta-type opioid receptor 5
8126697 10.1021/jm00031a006 Mu-type opioid receptor 4
8126697 10.1021/jm00031a006 Kappa-type opioid receptor 4
9171881 10.1021/jm9700880 Delta-type opioid receptor 3
9301669 10.1021/jm970283e Delta-type opioid receptor 2
9301669 10.1021/jm970283e Mu-type opioid receptor 2
9301669 10.1021/jm970283e Kappa-type opioid receptor 2
9171881 10.1021/jm9700880 Mu-type opioid receptor 2
9171881 10.1021/jm9700880 Kappa-type opioid receptor 2
9171881 10.1021/jm9700880 Mus musculus 2
8126697 10.1021/jm00031a006 Opioid receptors; mu & delta 1
8126697 10.1021/jm00031a006 Opioid receptors; delta & kappa 1
9301669 10.1021/jm970283e Mus musculus 1
9301669 10.1021/jm970283e Cavia porcellus 1
9171881 10.1021/jm9700880 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine