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Compound Detail

CHEMBL336392

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O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3cc(O)ccc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336392
Phase Preclinical
Structure Type MOL
InChI Key KCQYJEDRUSNIKN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
5.29
ALogP
4
HBA
3
HBD
95.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17NO5
MW 399.40
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.47

Activity Summary

IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1200.0 nM 5.92 Inhibitory activity against IgE antibody production in PBMC 9046329

Literature References

PubMed DOI Target Context # Activities
9046329 10.1021/jm9605041 ADMET 5

Data from ChEMBL 36 via Core Engine