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Compound Detail

CHEMBL4447460

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O=C1OCC[C@@H]1NC(=S)SCCOc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447460
Phase Preclinical
Structure Type MOL
InChI Key LZBRLSWQVDVZBO-NSHDSACASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

331.9
MW (Da)
2.64
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 C13H14ClNO3S2
MW 331.85
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.00

Activity Summary

IC50 2 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.3 4.3 50530.0 1
MGC-803
CHEMBL3706566
 IC50 4.29 4.29 51120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 50530.0 nM 4.3 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30553142
MGC-803 IC50 = 51120.0 nM 4.29 Antiproliferative activity against human MGC803 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