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Compound Detail

CHEMBL241454

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O=C(O)c1ccc(Oc2ccccc2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241454
Phase Preclinical
Structure Type MOL
InChI Key KCIALBPOCOGYNE-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

230.2
MW (Da)
2.88
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10O4
MW 230.22
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.14

Activity Summary

IC50 1 meas. best 5.5
Kd 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transthyretin
CHEMBL3194
 Kd 7.57 7.57 27.0 1
Transthyretin
CHEMBL3194
 IC50 5.5 5.5 3180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transthyretin Kd = 27.0 nM 7.57 Binding affinity to transthyretin at pH 4.4 17948976
Transthyretin IC50 = 3180.0 nM 5.5 Inhibition of transthyretin fibril formation at pH 4.4 17948976

Literature References

PubMed DOI Target Context # Activities
17948976 10.1021/jm0700159 Transthyretin 8
17948976 10.1021/jm0700159 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine