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Compound Detail

CHEMBL2236849

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COc1ccc(C(=O)/C=C/c2ccccc2Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2236849
Phase Preclinical
Structure Type MOL
InChI Key FYWATWHOBBZCDC-DHZHZOJOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

317.2
MW (Da)
4.35
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.62
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 C16H13BrO2
MW 317.18
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.49

Activity Summary

IC50 2 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SGC-7901
CHEMBL614909
 IC50 4.7 4.7 19970.0 1
HT-29
CHEMBL384
 IC50 4.59 4.59 25740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 19970.0 nM 4.7 Cytotoxicity against Homo sapiens (human) SGC7901 cells after 72 hr by MTT assay -
HT-29 IC50 = 25740.0 nM 4.59 Cytotoxicity against Homo sapiens (human) HT-29 cells after 72 hr by MTT assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9549-9 HT-29 1
- 10.1007/s00044-011-9549-9 SGC-7901 1

Data from ChEMBL 36 via Core Engine