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Compound Detail

CHEMBL143800

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COc1ccc(/C=C2/C(=O)CC3(c4cccc(O)c4)CCN(C)C2C3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL143800
Phase Preclinical
Structure Type MOL
InChI Key ABVYYLMONIBFMA-UDWIEESQSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
3.79
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25NO3
MW 363.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.69

Activity Summary

Ki 11 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.72 8.19 1.9 3
Mu-type opioid receptor
CHEMBL270
 Ki 8.41 8.1233 3.9 3
Delta-type opioid receptor
CHEMBL269
 Ki 8.15 7.525 7.1 2
Sigma 2 receptor
CHEMBL613288
 Ki 7.67 7.4067 21.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 1.91 nM 8.72 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727
Mu-type opioid receptor Ki = 3.9 nM 8.41 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Mu-type opioid receptor Ki = 4.1 nM 8.39 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Delta-type opioid receptor Ki = 7.1 nM 8.15 Ability to inhibit [3H]DADLE binding to rat brain delta receptor 7490727
Sigma non-opioid intracellular receptor 1 Ki = 7.8 nM 8.11 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727
Sigma non-opioid intracellular receptor 1 Ki = 18.4 nM 7.74 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727
Sigma 2 receptor Ki = 21.6 nM 7.67 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Mu-type opioid receptor Ki = 27.0 nM 7.57 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Sigma 2 receptor Ki = 35.0 nM 7.46 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Sigma 2 receptor Ki = 81.3 nM 7.09 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Delta-type opioid receptor Ki = 127.0 nM 6.9 Ability to inhibit [3H]DADLE binding to rat brain delta receptor 7490727

Literature References

PubMed DOI Target Context # Activities
7490727 10.1021/jm00024a005 Sigma 2 receptor 6
7490727 10.1021/jm00024a005 Sigma non-opioid intracellular receptor 1 3
7490727 10.1021/jm00024a005 Mu-type opioid receptor 3
7490727 10.1021/jm00024a005 Delta-type opioid receptor 3
7490727 10.1021/jm00024a005 Kappa-type opioid receptor 3

Data from ChEMBL 36 via Core Engine