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Compound Detail

CHEMBL4861121

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CCCOC1=CC(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861121
Phase Preclinical
Structure Type MOL
InChI Key MVIJLPMXKYBHEO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

216.2
MW (Da)
2.38
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12O3
MW 216.24
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.76

Activity Summary

IC50 2 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 4.31 4.31 49390.0 1
HeLa
CHEMBL399
 IC50 4.29 4.29 51610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 49390.0 nM 4.31 Cytotoxicity against human KB cells 33766765
HeLa IC50 = 51610.0 nM 4.29 Cytotoxicity against human HeLa cells 33766765

Literature References

PubMed DOI Target Context # Activities
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