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Compound Detail

CHEMBL171039

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COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL171039
Phase Preclinical
Structure Type MOL
InChI Key TWKHEGBLHXODET-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

350.3
MW (Da)
4.50
ALogP
4
HBA
0
HBD
48.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13F3O4
MW 350.29
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.55

Activity Summary

IC50 2 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.64 5.64 2300.0 1
SGC-7901
CHEMBL614909
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 2300.0 nM 5.64 In vitro inhibitory concentration required against human colorectal adenocarcino... 12617913
SGC-7901 IC50 = 5900.0 nM 5.23 In vitro inhibitory concentration required against human gastric adenocarcinoma ... 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

Data from ChEMBL 36 via Core Engine