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Compound Detail

CHEMBL3359005

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CN(CCOc1ccccc1C(C)(C)C)C(=O)Nc1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3359005
Phase Preclinical
Structure Type MOL
InChI Key IJPFFIAGVZVCKR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
4.23
ALogP
3
HBA
2
HBD
78.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N2O4
MW 370.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.31

Activity Summary

IC50 2 meas. best 9.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinol-binding protein 4
CHEMBL3100
 IC50 9.26 8.225 0.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinol-binding protein 4 IC50 = 0.554 nM 9.26 Antagonist activity at maltose binding protein-tagged RBP4 (unknown origin) expr... 25210858
Retinol-binding protein 4 IC50 = 64.8 nM 7.19 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
25210858 10.1021/jm5010013 Liver microsome 1

Data from ChEMBL 36 via Core Engine