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Compound Detail

CHEMBL571843

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CN1CC[C@]23c4cccc(O)c4O[C@H]2CCC[C@H]3C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571843
Phase Preclinical
Structure Type MOL
InChI Key MMWJAJXGSUFPKC-PJODQICGSA-N
4
Targets
9
Activities
3
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

259.4
MW (Da)
2.53
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21NO2
MW 259.35
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 1.39

Activity Summary

Ki 7 meas. best 9.31
EC50 1 meas. best 7.8
IC50 1 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.31 7.8667 0.5 3
Kappa-type opioid receptor
CHEMBL237
 Ki 7.85 6.505 14.0 2
Mu-type opioid receptor
CHEMBL233
 EC50 7.8 7.8 16.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.36 7.36 44.0 1
Mu-type opioid receptor
CHEMBL233
 IC50 7.13 7.13 74.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 5.7 5.7 2010.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 80.0 nM Homo sapiens
Ke - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.49 nM 9.31 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.65 nM 9.19 Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells 20055417
Kappa-type opioid receptor Ki = 14.0 nM 7.85 Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cell... 20055417
Mu-type opioid receptor EC50 = 16.0 nM 7.8 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Delta-type opioid receptor Ki = 44.0 nM 7.36 Displacement of [125I]OXY from human delta opioid receptor expressed in CHO cell... 20055417
Mu-type opioid receptor IC50 = 74.0 nM 7.13 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Sigma non-opioid intracellular receptor 1 Ki = 2010.0 nM 5.7 Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain homogenate 20055417
Kappa-type opioid receptor Ki = 6900.0 nM 5.16 Displacement of [125I]OXY from human kappa opioid receptor expressed in CHO cell... 20055417
Mu-type opioid receptor Ki = 8000.0 nM 5.1 Displacement of [125I]OXY from human mu opioid receptor expressed in CHO cells 20055417

Literature References

PubMed DOI Target Context # Activities
20055417 10.1021/jm901503e Unchecked 6
20055417 10.1021/jm901503e Mu-type opioid receptor 4
20055417 10.1021/jm901503e Delta-type opioid receptor 4
20055417 10.1021/jm901503e Kappa-type opioid receptor 3
20055417 10.1021/jm901503e Sigma non-opioid intracellular receptor 1 2

Data from ChEMBL 36 via Core Engine