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Compound Detail

CHEMBL2332887

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Cc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2332887
Phase Preclinical
Structure Type MOL
InChI Key GBMUQLAGEWYKTJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
6.40
ALogP
3
HBA
1
HBD
55.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25F3N2O2
MW 430.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.54

Activity Summary

EC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 7.82 7.82 15.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha EC50 = 15.0 nM 7.82 Partial agonist activity at RXRalpha (unknown origin) expressed in COS1 cells af... 23391145
Retinoic acid receptor RXR-alpha EC50 = 15.0 nM 7.82 Agonist activity at human RXRalpha expressed in African green monkey COS1 cells ... 31160175

Literature References

PubMed DOI Target Context # Activities
23391145 10.1021/jm400033f Mus musculus 17
23391145 10.1021/jm400033f Retinoic acid receptor RXR-alpha 9
31160175 10.1016/j.bmcl.2019.05.050 ADMET 9
23391145 10.1021/jm400033f Rattus norvegicus 4
31160175 10.1016/j.bmcl.2019.05.050 Retinoic acid receptor RXR-alpha 2
33356247 10.1021/acs.jmedchem.0c01354 Retinoic acid receptor RXR-alpha 1
31160175 10.1016/j.bmcl.2019.05.050 No relevant target 1
23391145 10.1021/jm400033f Plasma 1
23391145 10.1021/jm400033f Retinoic acid receptor RXR-beta 1
23391145 10.1021/jm400033f Retinoic acid receptor RXR-gamma 1
23391145 10.1021/jm400033f Retinoic acid receptor alpha 1
23391145 10.1021/jm400033f Retinoic acid receptor beta 1
23391145 10.1021/jm400033f Retinoic acid receptor gamma 1
23391145 10.1021/jm400033f Peroxisome proliferator-activated receptor gamma 1
23391145 10.1021/jm400033f Oxysterols receptor LXR-alpha 1
23391145 10.1021/jm400033f Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha 1
23391145 10.1021/jm400033f RXR alpha/PPAR gamma 1

Data from ChEMBL 36 via Core Engine