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Compound Detail

CHEMBL3359015

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O=C(O)c1ccccc1NC(=O)N1C[C@H]2CC(c3ccccc3C(F)(F)F)=C[C@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359015
Phase Preclinical
Structure Type MOL
InChI Key BPWHXOFCSIQNNP-LSDHHAIUSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
4.97
ALogP
2
HBA
2
HBD
69.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19F3N2O3
MW 416.40
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.80

Activity Summary

IC50 2 meas. best 9.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinol-binding protein 4
CHEMBL3100
 IC50 9.32 8.075 0.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinol-binding protein 4 IC50 = 0.481 nM 9.32 Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expr... 25210858
Retinol-binding protein 4 IC50 = 148.5 nM 6.83 Displacement of [3H]retinol from biotinylated human RBP4 by scintillation proxim... 25210858

Literature References

PubMed DOI Target Context # Activities
25210858 10.1021/jm5010013 Retinol-binding protein 4 2

Data from ChEMBL 36 via Core Engine