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Compound Detail

CHEMBL295539

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Oc1ccc2nc(-c3ccc(O)c(O)c3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL295539
Phase Preclinical
Structure Type MOL
InChI Key MCKWUTRQXDCRFM-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

259.3
MW (Da)
3.08
ALogP
5
HBA
3
HBD
73.6
PSA (Ų)
0.59
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 C13H9NO3S
MW 259.29
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.74

Activity Summary

IC50 4 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ANN-1
CHEMBL614520
 IC50 5.26 5.26 5500.0 1
NIH3T3
CHEMBL614822
 IC50 5.22 5.22 6000.0 1
MCF7
CHEMBL387
 IC50 4.75 4.75 17600.0 1
WiDr
CHEMBL614647
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ANN-1 IC50 = 5500.0 nM 5.26 Cytotoxic effect on v-abl transformed murine ANN-1 cells 8201603
NIH3T3 IC50 = 6000.0 nM 5.22 Cytotoxic effect on 3T3 cells 8201603
MCF7 IC50 = 17600.0 nM 4.75 Cytotoxic effect on MCF-7 human breast carcinoma cells 8201603
WiDr IC50 = 23000.0 nM 4.64 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

Data from ChEMBL 36 via Core Engine