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Compound Detail

CHEMBL1242274

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COc1cc(/C=C\c2ccc(C(F)(F)F)cc2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1242274
Phase Preclinical
Structure Type MOL
InChI Key HIVHPWQPQFOPCE-ARJAWSKDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
4.89
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.75
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 C17H15F3O2
MW 308.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.38

Activity Summary

IC50 2 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caco-2
CHEMBL614058
 IC50 5.53 5.53 2950.0 1
HT-29
CHEMBL384
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caco-2 IC50 = 2950.0 nM 5.53 Cytotoxicity against human Caco-2 cells after 3 days by [3H]thymidine incorporat... 20627379
HT-29 IC50 = 3200.0 nM 5.5 Cytotoxicity against human HT-29 cells after 3 days by [3H]thymidine incorporati... 20627379

Literature References

PubMed DOI Target Context # Activities
20627379 10.1016/j.ejmech.2010.05.019 HT-29 1
20627379 10.1016/j.ejmech.2010.05.019 Caco-2 1

Data from ChEMBL 36 via Core Engine