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Compound Detail

CHEMBL4794751

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CCC(=O)N(CCN1CCC(Cc2ccccc2)CC1)c1cccc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794751
Phase Preclinical
Structure Type MOL
InChI Key XWVMNVJNAULYTI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
4.80
ALogP
3
HBA
0
HBD
36.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28F3N3O
MW 419.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.24

Activity Summary

Ki 1 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.08 6.08 835.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 835.0 nM 6.08 Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain mem... 32087465

Literature References

PubMed DOI Target Context # Activities
32087465 10.1016/j.ejmech.2020.112144 Sigma non-opioid intracellular receptor 1 1
32087465 10.1016/j.ejmech.2020.112144 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine