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Compound Detail

CHEMBL3959466

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Cc1c(C(=O)O)coc1/C=C/c1ccc(Cl)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3959466
Phase Preclinical
Structure Type MOL
InChI Key YRBBUQXCLPLUDT-DUXPYHPUSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

252.7
MW (Da)
3.70
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.90
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 C12H9ClO4
MW 252.65
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.29

Activity Summary

IC50 2 meas. best 5.7
Kd 2 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transthyretin
CHEMBL3194
 Kd 8.46 7.455 3.5 2
Transthyretin
CHEMBL3194
 IC50 5.7 5.695 2020.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transthyretin Kd = 3.5 nM 8.46 Binding affinity to recombinant human wild type TTR expressed in Escherichia col... 27020050
Transthyretin Kd = 357.0 nM 6.45 Binding affinity to recombinant human wild type TTR expressed in Escherichia col... 27020050
Transthyretin IC50 = 2020.0 nM 5.7 Stabilization of recombinant human wild type TTR expressed in Escherichia coli B... 27020050
Transthyretin IC50 = 2041.74 nM 5.69 Stabilization of recombinant human wild type TTR expressed in Escherichia coli B... 27020050

Literature References

PubMed DOI Target Context # Activities
27020050 10.1016/j.ejmech.2016.02.074 Transthyretin 8
27020050 10.1016/j.ejmech.2016.02.074 Albumin 1
27020050 10.1016/j.ejmech.2016.02.074 Thyroxine-binding globulin 1
27020050 10.1016/j.ejmech.2016.02.074 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine