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Compound Detail

CHEMBL4853584

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O=C1C=CC(=O)c2cc(Oc3cccs3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4853584
Phase Preclinical
Structure Type MOL
InChI Key RDZLWLQIVLMIEV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
3.48
ALogP
4
HBA
0
HBD
43.4
PSA (Ų)
0.83
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 C14H8O3S
MW 256.28
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.08

Activity Summary

IC50 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.05 5.05 8860.0 1
KB
CHEMBL398
 IC50 4.74 4.74 18290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 8860.0 nM 5.05 Cytotoxicity against human HeLa cells 33766765
KB IC50 = 18290.0 nM 4.74 Cytotoxicity against human KB 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
33766765 10.1016/j.bmcl.2021.127976 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine