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Compound Detail

CHEMBL3354876

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COc1cccc2c1CCCC2CCCN1CCC(c2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354876
Phase Preclinical
Structure Type MOL
InChI Key ZJNDCJIZIGTFEU-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
5.91
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.62
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32FNO
MW 381.54
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.58

Activity Summary

EC50 1 meas. best 5.7
Ki 1 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.65 7.65 22.6 1
Unchecked
CHEMBL612545
 EC50 5.7 5.7 1980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 22.6 nM 7.65 Displacement of [3H]DTG from rat liver sigma2 receptor by scintillation counting... 25462269
Unchecked EC50 = 1980.0 nM 5.7 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