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Compound Detail

CHEMBL178326

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COc1ccc2c(CCCN3CCCC(C)(C)C3)cccc2c1

Basic Information

ChEMBL ID CHEMBL178326
Phase Preclinical
Structure Type MOL
InChI Key PIILAVXTKIZGHR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

311.5
MW (Da)
4.90
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29NO
MW 311.47
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.35

Activity Summary

EC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
EC50 4.4 4.4 40200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
16366605 10.1021/jm050654o Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine