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Compound Detail

CHEMBL5532188

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COc1cccc(-c2cc(NC(=O)c3cccc(Oc4ccccc4)c3)cc(C(=O)O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5532188
Phase Preclinical
Structure Type MOL
InChI Key FNNXFWFUGVEFBJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
6.11
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21NO5
MW 439.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty acid-binding protein, liver
CHEMBL5421
 IC50 4.93 4.93 11850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty acid-binding protein, liver IC50 = 11850.0 nM 4.93 Inhibition of recombinant human FABP1 incubated for 3 mins by fluorescence based... 38574638

Literature References

PubMed DOI Target Context # Activities
38574638 10.1016/j.ejmech.2024.116358 Fatty acid-binding protein, liver 4

Data from ChEMBL 36 via Core Engine