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Compound Detail

CHEMBL3354874

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COc1cccc2c1CCCC2CCCN1CCC2(CC1)OCc1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354874
Phase Preclinical
Structure Type MOL
InChI Key ZDEPDFSEQIWRMQ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.6
MW (Da)
5.42
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.68
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33NO2
MW 391.56
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.02

Activity Summary

EC50 1 meas. best 5.57
Ki 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.39 7.39 40.6 1
Unchecked
CHEMBL612545
 EC50 5.57 5.57 2680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 40.6 nM 7.39 Displacement of [3H]DTG from rat liver sigma2 receptor by scintillation counting... 25462269
Unchecked EC50 = 2680.0 nM 5.57 Inhibition of P-glycoprotein (unknown origin) expressed in MDCK cells assessed a... 25462269

Literature References

PubMed DOI Target Context # Activities
25462269 10.1016/j.ejmech.2014.10.082 Unchecked 2
25462269 10.1016/j.ejmech.2014.10.082 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine