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Compound Detail

CHEMBL4465555

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Cc1cc2c(cc1-n1c(C(F)(F)F)nc3cc(C(=O)O)cnc31)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465555
Phase Preclinical
Structure Type MOL
InChI Key ARMWUPTWSUWCTJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
5.79
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.56
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24F3N3O2
MW 431.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.66

Activity Summary

EC50 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha EC50 = 27.0 nM 7.57 Agonist activity at human RXRalpha expressed in African green monkey COS1 cells ... 31160175

Literature References

PubMed DOI Target Context # Activities
31160175 10.1016/j.bmcl.2019.05.050 ADMET 10
31160175 10.1016/j.bmcl.2019.05.050 Retinoic acid receptor RXR-alpha 2
31160175 10.1016/j.bmcl.2019.05.050 No relevant target 1

Data from ChEMBL 36 via Core Engine