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Compound Detail

CHEMBL4777119

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O=C(O)c1cc(-c2cccc(CCO)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777119
Phase Preclinical
Structure Type MOL
InChI Key NOVWFHAPPKWJRX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
2.29
ALogP
3
HBA
3
HBD
77.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14O4
MW 258.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.27

Activity Summary

IC50 1 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase
CHEMBL4105941
 IC50 4.32 4.32 47900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
2-amino-3-carboxymuconate-6-semialdehyde decarboxylase IC50 = 47900.0 nM 4.32 Inhibition of human ACMSD using ACMS substrate by spectrometry 33369426

Literature References

PubMed DOI Target Context # Activities
33369426 10.1021/acs.jmedchem.0c01762 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase 1

Data from ChEMBL 36 via Core Engine