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Compound Detail

CHEMBL262919

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CC(=O)Oc1c(C(F)(F)F)c(O)c2c(=O)cc(-c3ccccc3)oc2c1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL262919
Phase Preclinical
Structure Type MOL
InChI Key YRSIMXVRMUFKGI-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

432.3
MW (Da)
5.13
ALogP
5
HBA
1
HBD
76.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H10F6O5
MW 432.27
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.70

Activity Summary

IC50 3 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.54 5.54 2900.0 1
SGC-7901
CHEMBL614909
 IC50 5.07 5.07 8600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 2900.0 nM 5.54 In vitro inhibitory concentration required against human colorectal adenocarcino... 12617913
SGC-7901 IC50 = 8600.0 nM 5.07 In vitro inhibitory concentration required against human gastric adenocarcinoma ... 12617913
SGC-7901 IC50 = 8600.0 nM 5.07 In vitro anti-cancer activity against SGC-7901 cell 14505641

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
14505641 10.1016/s0960-894x(03)00752-2 SGC-7901 1

Data from ChEMBL 36 via Core Engine