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Compound Detail

CHEMBL353729

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CC(=O)Oc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL353729
Phase Preclinical
Structure Type MOL
InChI Key WMJRZPKTPVQOMP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
3.09
ALogP
5
HBA
1
HBD
76.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H12O5
MW 296.28
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 1.04

Activity Summary

IC50 3 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SGC-7901
CHEMBL614909
 IC50 5.44 5.44 3600.0 1
HT-29
CHEMBL384
 IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SGC-7901 IC50 = 3600.0 nM 5.44 In vitro inhibitory concentration required against human gastric adenocarcinoma ... 12617913
HT-29 IC50 = 3800.0 nM 5.42 In vitro inhibitory concentration required against human colorectal adenocarcino... 12617913

Literature References

PubMed DOI Target Context # Activities
12617913 10.1016/s0960-894x(02)01081-8 SGC-7901 1
12617913 10.1016/s0960-894x(02)01081-8 HT-29 1
24556144 10.1016/j.ejmech.2013.12.044 H22 1

Data from ChEMBL 36 via Core Engine