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Compound Detail

CHEMBL4853105

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O=C(OC1=CC(=O)c2ccccc2C1=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4853105
Phase Preclinical
Structure Type MOL
InChI Key VALIZEALBKQSTK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
2.81
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10O4
MW 278.26
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.59

Activity Summary

IC50 2 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 4.43 4.43 36910.0 1
HeLa
CHEMBL399
 IC50 4.26 4.26 54950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 36910.0 nM 4.43 Cytotoxicity against human KB cells 33766765
HeLa IC50 = 54950.0 nM 4.26 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