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Compound Detail

CHEMBL2334247

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O=C(O)CCCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2334247
Phase Preclinical
Structure Type MOL
InChI Key CQIMUFPBUPMGQW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

446.9
MW (Da)
6.49
ALogP
4
HBA
1
HBD
64.3
PSA (Ų)
0.30
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 C26H23ClN2O3
MW 446.93
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.94

Activity Summary

IC50 2 meas. best 4.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty acid-binding protein, adipocyte
CHEMBL2083
 IC50 4.13 4.13 74000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty acid-binding protein, adipocyte IC50 = 74000.0 nM 4.13 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