Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL438498

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(C(=O)O)ccc1Oc1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL438498
Phase Preclinical
Structure Type MOL
InChI Key MRLRZVCXQWUIBP-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

313.1
MW (Da)
4.49
ALogP
3
HBA
1
HBD
55.8
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10Cl2O4
MW 313.14
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 6.32
Kd 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transthyretin
CHEMBL3194
 Kd 9.7 9.7 0.2 1
Transthyretin
CHEMBL3194
 IC50 6.32 6.32 475.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transthyretin Kd = 0.2 nM 9.7 Binding affinity to transthyretin at pH 4.4 17948976
Transthyretin IC50 = 475.0 nM 6.32 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