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Compound Detail

CHEMBL5189334

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O=C(OCc1ccccc1)N1CCOCC1c1cccc(N2CCN(C3CCCC3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189334
Phase Preclinical
Structure Type MOL
InChI Key JEAHRMVLQDOFBM-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
4.46
ALogP
5
HBA
0
HBD
45.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35N3O3
MW 449.60
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.87

Activity Summary

Ki 4 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.82 7.805 15.0 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.5 7.49 32.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 15.0 nM 7.82 Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h... 35395511
Sigma non-opioid intracellular receptor 1 Ki = 16.22 nM 7.79 Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h... 35395511
Sigma intracellular receptor 2 Ki = 32.0 nM 7.5 Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 tran... 35395511
Sigma intracellular receptor 2 Ki = 33.11 nM 7.48 Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 tran... 35395511

Literature References

PubMed DOI Target Context # Activities
35395511 10.1016/j.ejmech.2022.114310 Sigma non-opioid intracellular receptor 1 2
35395511 10.1016/j.ejmech.2022.114310 Sigma intracellular receptor 2 2
35395511 10.1016/j.ejmech.2022.114310 Unchecked 1

Data from ChEMBL 36 via Core Engine