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Compound Detail

CHEMBL521800

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O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL521800
Phase Preclinical
Structure Type MOL
InChI Key OBRGVMYQZVQHGO-UHFFFAOYSA-N

Known Names

3',3',5',5'-Tetrabromophenolphthalein
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
1
Known Names

Molecular Properties

633.9
MW (Da)
6.61
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H10Br4O4
MW 633.91
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.34

Activity Summary

IC50 1 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldo-keto reductase family 1 member C1
CHEMBL5905
 IC50 7.48 7.48 33.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldo-keto reductase family 1 member C1 IC50 = 33.0 nM 7.48 Inhibition of 20-alpha HSD 19397269

Literature References

PubMed DOI Target Context # Activities
19397269 10.1021/jm9001633 Aldo-keto reductase family 1 member C1 1

Data from ChEMBL 36 via Core Engine