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Compound Detail

CHEMBL240964

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CCOC1=CC(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL240964
Phase Preclinical
Structure Type MOL
InChI Key XRYOPZBKBPUTKS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

202.2
MW (Da)
1.99
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10O3
MW 202.21
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness 0.88

Activity Summary

IC50 2 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 4.77 4.77 16910.0 1
HeLa
CHEMBL399
 IC50 4.62 4.62 23790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 16910.0 nM 4.77 Cytotoxicity against human KB cells 33766765
HeLa IC50 = 23790.0 nM 4.62 Cytotoxicity against human HeLa cells 33766765

Literature References

PubMed DOI Target Context # Activities
17532221 10.1016/j.bmc.2007.04.068 Papain 1
17532221 10.1016/j.bmc.2007.04.068 Pancreatic elastase 1
17532221 10.1016/j.bmc.2007.04.068 Cathepsin B 1
33766765 10.1016/j.bmcl.2021.127976 KB 1
33766765 10.1016/j.bmcl.2021.127976 HeLa 1
33766765 10.1016/j.bmcl.2021.127976 No relevant target 1

Data from ChEMBL 36 via Core Engine