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Compound Detail

CHEMBL2010934

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COc1ccc2c(c1)C(NC(=O)C(F)(F)F)CC(O)c1cc(OC)c(OC)c(OC)c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2010934
Phase Preclinical
Structure Type MOL
InChI Key XBIHDRYIUHKZRP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
3.54
ALogP
6
HBA
2
HBD
86.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F3NO6
MW 441.40
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.53

Activity Summary

IC50 1 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.8 5.8 1595.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 1595.0 nM 5.8 Cytotoxicity against human KB cells assessed as inhibition of cell proliferation... 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 1

Data from ChEMBL 36 via Core Engine