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Compound Detail

CHEMBL3425828

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CCN(c1ccc(OCC(C)CF)c(C(C)C)c1)c1ccc(C(=O)O)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3425828
Phase Preclinical
Structure Type MOL
InChI Key GZUNYNSCGWSKRA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
5.05
ALogP
4
HBA
1
HBD
62.7
PSA (Ų)
0.67
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27FN2O3
MW 374.46
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.75

Activity Summary

EC50 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha EC50 = 450.0 nM 6.35 Agonist activity at RXRalpha (unknown origin) expressed in COS1 cells incubated ... 25815156

Literature References

PubMed DOI Target Context # Activities
25815156 10.1021/ml500511m Retinoic acid receptor RXR-alpha 2
25815156 10.1021/ml500511m No relevant target 1

Data from ChEMBL 36 via Core Engine