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Compound Detail

CHEMBL4519726

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CC(=O)c1ccc(OCCSC(=S)N[C@H]2CCOC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4519726
Phase Preclinical
Structure Type MOL
InChI Key FAQIQHLXONHSDX-ZDUSSCGKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.19
ALogP
6
HBA
1
HBD
64.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17NO4S2
MW 339.44
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.75

Activity Summary

IC50 2 meas. best 4.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 4.49 4.49 32610.0 1
PC-3
CHEMBL390
 IC50 4.33 4.33 46870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 32610.0 nM 4.49 Antiproliferative activity against human DU145 cells after 72 hrs by MTT assay 30553142
PC-3 IC50 = 46870.0 nM 4.33 Antiproliferative activity against human PC3 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