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Compound Detail

CHEMBL2010937

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COc1cc2c(c(OC)c1OC)-c1ccc(O)cc1C(NC(=O)C(F)(F)F)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2010937
Phase Preclinical
Structure Type MOL
InChI Key JMIHJILAEYXWTJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
3.39
ALogP
6
HBA
2
HBD
94.1
PSA (Ų)
0.78
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 C20H18F3NO6
MW 425.36
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.68

Activity Summary

IC50 2 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.48 6.48 330.0 1
Unchecked
CHEMBL612545
 IC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 330.0 nM 6.48 Cytotoxicity against human KB cells assessed as inhibition of cell proliferation... 22429510
Unchecked IC50 = 37000.0 nM 4.43 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