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Compound Detail

CHEMBL4795212

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NCCC(O)c1cccc(OCC(CCCF)CCCF)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795212
Phase Preclinical
Structure Type MOL
InChI Key ZKTXKSDQFFNSOB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
3.56
ALogP
3
HBA
2
HBD
55.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27F2NO2
MW 315.40
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.13

Activity Summary

EC50 2 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoid isomerohydrolase
CHEMBL4523306
 EC50 6.78 6.745 165.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoid isomerohydrolase EC50 = 165.6 nM 6.78 Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-ret... 32717613
Retinoid isomerohydrolase EC50 = 196.5 nM 6.71 Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-ret... 32717613

Literature References

PubMed DOI Target Context # Activities
32717613 10.1016/j.bmcl.2020.127421 Retinoid isomerohydrolase 4
32717613 10.1016/j.bmcl.2020.127421 ARPE-19 3

Data from ChEMBL 36 via Core Engine