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Compound Detail

CHEMBL2236842

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COc1ccc(C(=O)/C=C/c2ccccc2Br)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2236842
Phase Preclinical
Structure Type MOL
InChI Key MLXDWZFLOQPHHR-VQHVLOKHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

347.2
MW (Da)
4.36
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15BrO3
MW 347.21
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.40

Activity Summary

IC50 2 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.86 4.86 13950.0 1
SGC-7901
CHEMBL614909
 IC50 4.67 4.67 21430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 13950.0 nM 4.86 Cytotoxicity against Homo sapiens (human) HT-29 cells after 72 hr by MTT assay -
SGC-7901 IC50 = 21430.0 nM 4.67 Cytotoxicity against Homo sapiens (human) SGC7901 cells after 72 hr by MTT assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9549-9 SGC-7901 1
- 10.1007/s00044-011-9549-9 HT-29 1
35278752 10.1016/j.ejmech.2022.114244 Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine