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Compound Detail

CHEMBL2334250

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O=C(O)CCCOc1ccccc1-c1cc(-c2ccc(Br)cc2)n(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2334250
Phase Preclinical
Structure Type MOL
InChI Key IVNQICCRMDXWME-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

477.4
MW (Da)
6.21
ALogP
4
HBA
1
HBD
64.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21BrN2O3
MW 477.36
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.95

Activity Summary

IC50 2 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty acid-binding protein, adipocyte
CHEMBL2083
 IC50 5.02 5.02 9510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty acid-binding protein, adipocyte IC50 = 9510.0 nM 5.02 Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluoresc... 23395658

Literature References

PubMed DOI Target Context # Activities
23395658 10.1016/j.bmcl.2013.01.054 Fatty acid-binding protein, adipocyte 1
23395658 10.1016/j.bmcl.2013.01.054 Fatty acid-binding protein, heart 1

Data from ChEMBL 36 via Core Engine