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Compound Detail

CHEMBL4590042

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O=C1OCC[C@@H]1NC(=S)SCCOc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4590042
Phase Preclinical
Structure Type MOL
InChI Key SMROOASEOHFGDO-NSHDSACASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
1.99
ALogP
5
HBA
1
HBD
47.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15NO3S2
MW 297.40
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.82

Activity Summary

IC50 2 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.27 4.27 53780.0 1
DU-145
CHEMBL613508
 IC50 4.2 4.2 63780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 53780.0 nM 4.27 Antiproliferative activity against human MGC803 cells after 72 hrs by MTT assay 30553142
DU-145 IC50 = 63780.0 nM 4.2 Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay 30553142

Literature References

PubMed DOI Target Context # Activities
30553142 10.1016/j.ejmech.2018.12.014 MGC-803 1
30553142 10.1016/j.ejmech.2018.12.014 MCF7 1
30553142 10.1016/j.ejmech.2018.12.014 DU-145 1
30553142 10.1016/j.ejmech.2018.12.014 PC-3 1

Data from ChEMBL 36 via Core Engine