Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL145296

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cccc(/C=C2/C(=O)CC3(c4cccc(O)c4)CCN(C)C2C3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145296
Phase Preclinical
Structure Type MOL
InChI Key VLVOHDGUYOEEQC-UDWIEESQSA-N
4
Targets
10
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 0.64

Activity Summary

Ki 10 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.24 8.1867 5.8 3
Mu-type opioid receptor
CHEMBL270
 Ki 7.93 7.7767 11.8 3
Sigma 2 receptor
CHEMBL613288
 Ki 7.42 7.3667 38.2 3
Delta-type opioid receptor
CHEMBL269
 Ki 6.76 6.76 175.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 5.8 nM 8.24 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727
Sigma non-opioid intracellular receptor 1 Ki = 6.0 nM 8.22 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727
Sigma non-opioid intracellular receptor 1 Ki = 7.9 nM 8.1 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727
Mu-type opioid receptor Ki = 11.8 nM 7.93 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Mu-type opioid receptor Ki = 12.6 nM 7.9 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Mu-type opioid receptor Ki = 31.4 nM 7.5 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Sigma 2 receptor Ki = 38.2 nM 7.42 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Sigma 2 receptor Ki = 44.3 nM 7.35 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Sigma 2 receptor Ki = 46.3 nM 7.33 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Delta-type opioid receptor Ki = 175.0 nM 6.76 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