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Compound Detail

CHEMBL5170591

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CCCN1CCNC(c2cccc(C3COCCN3C(=O)OCc3ccccc3)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170591
Phase Preclinical
Structure Type MOL
InChI Key WGHXXFQMHFSUAW-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

423.6
MW (Da)
3.75
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N3O3
MW 423.56
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.60

Activity Summary

Ki 4 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.3 7.3 50.0 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 7.1 7.1 79.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 50.12 nM 7.3 Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h... 35395511
Sigma non-opioid intracellular receptor 1 Ki = 50.0 nM 7.3 Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h... 35395511
Sigma intracellular receptor 2 Ki = 79.43 nM 7.1 Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 tran... 35395511
Sigma intracellular receptor 2 Ki = 79.0 nM 7.1 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