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Compound Detail

CHEMBL43722

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Oc1ccc(-c2nc3cc(O)ccc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL43722
Phase Preclinical
Structure Type MOL
InChI Key GDZBRZPSSANEPO-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
3.37
ALogP
4
HBA
2
HBD
53.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9NO2S
MW 243.29
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.10

Activity Summary

IC50 4 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NIH3T3
CHEMBL614822
 IC50 4.6 4.6 25000.0 1
ANN-1
CHEMBL614520
 IC50 4.59 4.59 25500.0 1
MCF7
CHEMBL387
 IC50 4.38 4.38 41400.0 1
WiDr
CHEMBL614647
 IC50 4.21 4.21 62200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NIH3T3 IC50 = 25000.0 nM 4.6 Cytotoxic effect on 3T3 cells 8201603
ANN-1 IC50 = 25500.0 nM 4.59 Cytotoxic effect on v-abl transformed murine ANN-1 cells 8201603
MCF7 IC50 = 41400.0 nM 4.38 Cytotoxic effect on MCF-7 human breast carcinoma cells 8201603
WiDr IC50 = 62200.0 nM 4.21 Cytotoxic effect on WiDr human colon cells 8201603

Literature References

PubMed DOI Target Context # Activities
8201603 10.1021/jm00037a020 NIH3T3 1
8201603 10.1021/jm00037a020 ANN-1 1
8201603 10.1021/jm00037a020 MCF7 1
8201603 10.1021/jm00037a020 WiDr 1
8201603 10.1021/jm00037a020 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine