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Compound Detail

CHEMBL1509336

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COc1cccc(-c2nc3ccccc3s2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1509336
Phase Preclinical
Structure Type MOL
InChI Key CKFLKUKQCSXXBI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

257.3
MW (Da)
3.68
ALogP
4
HBA
1
HBD
42.4
PSA (Ų)
0.76
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 C14H11NO2S
MW 257.31
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.02

Activity Summary

IC50 2 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.54 4.54 28600.0 1
HeLa
CHEMBL399
 IC50 4.49 4.49 32600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 28600.0 nM 4.54 Cytotoxicity against human MCF7 cells assessed as cell death after 24 hrs by MTT... 26590102
HeLa IC50 = 32600.0 nM 4.49 Cytotoxicity against human HeLa cells assessed as cell death after 24 hrs by MTT... 26590102

Literature References

PubMed DOI Target Context # Activities
21684753 10.1016/j.bmc.2011.05.052 Unchecked 2
21684753 10.1016/j.bmc.2011.05.052 Beta-glucuronidase 1
26590102 10.1016/j.bmcl.2015.10.087 MCF7 1
26590102 10.1016/j.bmcl.2015.10.087 HeLa 1
26590102 10.1016/j.bmcl.2015.10.087 Staphylococcus aureus 1
26590102 10.1016/j.bmcl.2015.10.087 Escherichia coli 1
26590102 10.1016/j.bmcl.2015.10.087 Bacillus subtilis 1
26590102 10.1016/j.bmcl.2015.10.087 Salmonella 1

Data from ChEMBL 36 via Core Engine