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Compound Detail

CHEMBL5177703

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O=C(OCc1ccccc1)N1CCCCC1c1cccc(N2CCN(C3CCCC3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5177703
Phase Preclinical
Structure Type MOL
InChI Key XKWSAMLCSOYOCS-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
5.62
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37N3O2
MW 447.62
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.85

Activity Summary

Ki 4 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.1 8.1 7.9 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.7 7.7 19.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 7.943 nM 8.1 Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h... 35395511
Sigma non-opioid intracellular receptor 1 Ki = 8.0 nM 8.1 Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h... 35395511
Sigma intracellular receptor 2 Ki = 19.95 nM 7.7 Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 tran... 35395511
Sigma intracellular receptor 2 Ki = 20.0 nM 7.7 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