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Compound Detail

CHEMBL5189037

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CCCN1CCN(c2cccc(C3CN(C)CCN3C(=O)OCc3ccccc3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189037
Phase Preclinical
Structure Type MOL
InChI Key CLWPAPPLOVGZLY-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
3.84
ALogP
5
HBA
0
HBD
39.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N4O2
MW 436.60
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.11

Activity Summary

Ki 4 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.8 6.8 158.5 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.27 6.27 537.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 158.49 nM 6.8 Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h... 35395511
Sigma non-opioid intracellular receptor 1 Ki = 160.0 nM 6.8 Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in h... 35395511
Sigma intracellular receptor 2 Ki = 537.03 nM 6.27 Displacement of [3H](+)-ditolylguanidine from human sigma 2 receptor/TMEM97 tran... 35395511
Sigma intracellular receptor 2 Ki = 542.0 nM 6.27 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