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Compound Detail

CHEMBL247849

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CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(CCCC(=O)O)ccc3OC(F)(F)F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL247849
Phase Preclinical
Structure Type MOL
InChI Key AVPNMPZREGIDAY-UHFFFAOYSA-N
1
Targets
1
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)
0.55
QED
1
Ro5 Violations
7
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 -0.06

Activity Summary

EC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 6.28 6.28 527.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha EC50 = 527.0 nM 6.28 Activity at RXRalpha by GAL4DNA cotransfection assay 17490875

Literature References

PubMed DOI Target Context # Activities
17490875 10.1016/j.bmcl.2007.01.049 Retinoic acid receptor RXR-alpha 2
17490875 10.1016/j.bmcl.2007.01.049 Unchecked 1

Data from ChEMBL 36 via Core Engine