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Compound Detail

CHEMBL2013247

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COc1cc2c(c(OC)c1OC)-c1ccccc1C(NC(=O)C(F)(F)F)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2013247
Phase Preclinical
Structure Type MOL
InChI Key XEODPOWCFUSYHB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
3.69
ALogP
5
HBA
1
HBD
73.9
PSA (Ų)
0.83
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 C20H18F3NO5
MW 409.36
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.35

Activity Summary

IC50 2 meas. best 5.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.53 5.53 2950.0 1
Unchecked
CHEMBL612545
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 2950.0 nM 5.53 Cytotoxicity against human KB cells assessed as inhibition of cell proliferation... 22429510
Unchecked IC50 = 80000.0 nM 4.1 Inhibition of sheep brain tubulin polymerization after 15 mins by turbidimetry a... 22429510

Literature References

PubMed DOI Target Context # Activities
22429510 10.1016/j.bmc.2012.02.043 KB 3
22429510 10.1016/j.bmc.2012.02.043 Unchecked 2

Data from ChEMBL 36 via Core Engine