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Compound Detail

CHEMBL1767079

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CCc1oc2cc(O)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1767079
Phase Preclinical
Structure Type MOL
InChI Key FEXBXMFVRKZOOZ-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

440.1
MW (Da)
5.16
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.55
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12Br2O4
MW 440.09
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.60

Activity Summary

IC50 8 meas. best 6.86
Kd 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 22 member 12
CHEMBL6120
 IC50 6.86 6.7533 138.0 3
Transthyretin
CHEMBL3194
 Kd 6.16 6.16 700.0 1
Transthyretin
CHEMBL3194
 IC50 5.07 5.07 8500.0 1
Eyes absent homolog 3
CHEMBL4296245
 IC50 4.57 4.57 27200.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier family 22 member 12 IC50 = 138.0 nM 6.86 Inhibition of human URAT1 expressed in xenopus oocyte assessed as inhibition of ... 21449597
Solute carrier family 22 member 12 IC50 = 200.0 nM 6.7 Inhibition of human URAT1 expressed in human MDCK cells 21449597
Solute carrier family 22 member 12 IC50 = 200.0 nM 6.7 Inhibition of URAT1 (unknown origin) transfected in dog MDCK cells assessed as i... 33062187
Transthyretin Kd = 700.0 nM 6.16 Binding affinity to thyroxin binding site of TTR V30M mutant (unknown origin) ex... 37311373
Transthyretin IC50 = 8500.0 nM 5.07 Inhibition of acid mediated TTR V30M mutant aggregation (unknown origin) express... 37311373
Eyes absent homolog 3 IC50 = 27200.0 nM 4.57 Inhibition of human Eya3 isoform 2 (127 to 573 residues) incubated for 30 mins b... -
Eyes absent homolog 3 IC50 = 27200.0 nM 4.57 Inhibition of poly-histidine and GST-tagged full length human Eya3 isoform 2 (12... -
Eyes absent homolog 3 IC50 = 27200.0 nM 4.57 Inhibitory Assay: An inhibitory assay was conducted using the previously describ... -
Eyes absent homolog 3 IC50 = 27200.0 nM 4.57 Inhibition Assay: The compounds were then tested using full-length human recombi... -

Literature References

PubMed DOI Target Context # Activities
37311373 10.1016/j.bmc.2023.117370 Transthyretin 5
21449597 10.1021/jm1015022 Solute carrier family 22 member 12 3
33062187 10.1021/acsmedchemlett.0c00176 Solute carrier family 22 member 12 1

Data from ChEMBL 36 via Core Engine