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Compound Detail

CHEMBL399461

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Cc1cc2c(cc1-c1cc(CCC(=O)O)ccc1OC(F)(F)F)N(C(C)C)C(=O)CC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399461
Phase Preclinical
Structure Type MOL
InChI Key RFHVLSGFUPUPBL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
6.00
ALogP
3
HBA
1
HBD
66.8
PSA (Ų)
0.57
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 C25H28F3NO4
MW 463.50
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.01

Activity Summary

EC50 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 9.0 9.0 1.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1.0 nM 9.0 Activity at RXR-LXR heterodimer assessed as induction of ABCA1 mRNA 17490875
Retinoic acid receptor RXR-alpha EC50 = 3.4 nM 8.47 Activity at RXRalpha by GAL4DNA cotransfection assay 17490875

Literature References

PubMed DOI Target Context # Activities
17490875 10.1016/j.bmcl.2007.01.049 Unchecked 2
17490875 10.1016/j.bmcl.2007.01.049 Retinoic acid receptor RXR-alpha 2

Data from ChEMBL 36 via Core Engine