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Compound Detail

CHEMBL2334255

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

Basic Information

ChEMBL ID CHEMBL2334255
Phase Preclinical
Structure Type MOL
InChI Key WXZVIQMWLYGTHW-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
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 -0.96

Activity Summary

IC50 4 meas. best 6.14
Kd 4 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty acid-binding protein, heart
CHEMBL3344
 IC50 6.14 6.135 730.0 2
Fatty acid-binding protein, heart
CHEMBL3344
 Kd 5.9 5.6867 1246.0 3
Unchecked
CHEMBL612545
 Kd 5.63 5.63 2329.0 1
Fatty acid-binding protein, adipocyte
CHEMBL2083
 IC50 5.25 5.25 5640.0 1
Unchecked
CHEMBL612545
 IC50 5.25 5.25 5640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty acid-binding protein, heart IC50 = 730.0 nM 6.14 Fluorescent Displacement Assay: A Nunc black plate was used as a 96-well plate f... -
Fatty acid-binding protein, heart IC50 = 733.0 nM 6.13 Inhibition of human FABP3 by 8-anilino-1-naphthalenesulfonic acid based fluoresc... 23395658
Fatty acid-binding protein, heart Kd = 1246.0 nM 5.9 Fluorescent Displacement Assay: A Nunc black plate was used as a 96-well plate f... -
Fatty acid-binding protein, heart Kd = 2110.0 nM 5.68 Binding affinity to human FABP3 expressed in Escherichia coli BL21 (DE3) at 16 u... 24581547
Unchecked Kd = 2329.0 nM 5.63 Fluorescent Displacement Assay: A Nunc black plate was used as a 96-well plate f... -
Fatty acid-binding protein, heart Kd = 3300.0 nM 5.48 Binding affinity to human FABP3 by surface plasmon resonance assay 23395658
Fatty acid-binding protein, adipocyte IC50 = 5640.0 nM 5.25 Inhibition of human FABP4 by 8-anilino-1-naphthalenesulfonic acid based fluoresc... 23395658
Unchecked IC50 = 5640.0 nM 5.25 Fluorescent Displacement Assay: A Nunc black plate was used as a 96-well plate f... -

Literature References

PubMed DOI Target Context # Activities
23395658 10.1016/j.bmcl.2013.01.054 Fatty acid-binding protein, heart 2
23395658 10.1016/j.bmcl.2013.01.054 Fatty acid-binding protein, adipocyte 1
24581547 10.1016/j.bmc.2014.02.001 Fatty acid-binding protein, heart 1

Data from ChEMBL 36 via Core Engine