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Compound Detail

CHEMBL4855847

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O=C(O)CCc1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4855847
Phase Preclinical
Structure Type MOL
InChI Key KMMWBOHSOIDNLP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names

Molecular Properties

429.3
MW (Da)
6.06
ALogP
3
HBA
1
HBD
63.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13F6NO3
MW 429.32
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.57

Activity Summary

EC50 3 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 7.3 7.3 50.0 1
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 7.3 7.3 50.0 1
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 6.36 6.36 440.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 76865.74 nM Mus musculus
T1/2 3.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha EC50 = 50.0 nM 7.3 Agonist activity at human RXRalpha transfected in human HEK293T cells co-express... 33793232
Retinoic acid receptor RXR-gamma EC50 = 50.0 nM 7.3 Agonist activity at human RXRgamma transfected in human HEK293T cells co-express... 33793232
Retinoic acid receptor RXR-beta EC50 = 440.0 nM 6.36 Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressi... 33793232

Literature References

PubMed DOI Target Context # Activities
33793232 10.1021/acs.jmedchem.1c00235 Unchecked 5
33793232 10.1021/acs.jmedchem.1c00235 Retinoic acid receptor RXR-alpha 3
33793232 10.1021/acs.jmedchem.1c00235 Retinoic acid receptor RXR-beta 3
33793232 10.1021/acs.jmedchem.1c00235 Retinoic acid receptor RXR-gamma 3
33793232 10.1021/acs.jmedchem.1c00235 ADMET 3
33793232 10.1021/acs.jmedchem.1c00235 HepG2 2
33793232 10.1021/acs.jmedchem.1c00235 No relevant target 1
33793232 10.1021/acs.jmedchem.1c00235 Retinoic acid receptor alpha 1
33793232 10.1021/acs.jmedchem.1c00235 Peroxisome proliferator-activated receptor alpha 1
33793232 10.1021/acs.jmedchem.1c00235 Peroxisome proliferator-activated receptor gamma 1
33793232 10.1021/acs.jmedchem.1c00235 Peroxisome proliferator-activated receptor delta 1
33793232 10.1021/acs.jmedchem.1c00235 Oxysterols receptor LXR-alpha 1
33793232 10.1021/acs.jmedchem.1c00235 Oxysterols receptor LXR-beta 1
33793232 10.1021/acs.jmedchem.1c00235 Bile acid receptor 1
33793232 10.1021/acs.jmedchem.1c00235 Nuclear receptor subfamily 1 group I member 3 1

Data from ChEMBL 36 via Core Engine