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Compound Detail

CHEMBL46786

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Oc1ccc(-c2nc3cc(O)c(O)cc3s2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46786
Phase Preclinical
Structure Type MOL
InChI Key IXGOFNTYRMOWLA-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

275.3
MW (Da)
2.79
ALogP
6
HBA
4
HBD
93.8
PSA (Ų)
0.51
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 C13H9NO4S
MW 275.29
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.73

Activity Summary

IC50 4 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.29 5.29 5100.0 1
ANN-1
CHEMBL614520
 IC50 4.5 4.5 32000.0 1
WiDr
CHEMBL614647
 IC50 4.47 4.47 34200.0 1
NIH3T3
CHEMBL614822
 IC50 4.25 4.25 56500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 5100.0 nM 5.29 Cytotoxic effect on MCF-7 human breast carcinoma cells 8201603
ANN-1 IC50 = 32000.0 nM 4.5 Cytotoxic effect on v-abl transformed murine ANN-1 cells 8201603
WiDr IC50 = 34200.0 nM 4.47 Cytotoxic effect on WiDr human colon cells 8201603
NIH3T3 IC50 = 56500.0 nM 4.25 Cytotoxic effect on 3T3 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