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Compound Detail

CHEMBL1097570

ISOPROPYL DIETHYLCARBAMO(DITHIOPEROXO)THIOATE
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CCN(CC)C(=S)SSC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1097570
Name ISOPROPYL DIETHYLCARBAMO(DITHIOPEROXO)THIOATE
Phase Preclinical
Structure Type MOL
InChI Key VYORQLUXGQBXDY-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

223.4
MW (Da)
3.40
ALogP
3
HBA
0
HBD
3.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H17NS3
MW 223.43
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness -0.82

Activity Summary

IC50 4 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 6.64 6.64 230.0 1
MDA-MB-231
CHEMBL400
 IC50 6.6 6.31 250.0 2
MCF7
CHEMBL387
 IC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 230.0 nM 6.64 Antiproliferative activity against human T47D cells expressing BCA2 and estrogen... 20222671
MDA-MB-231 IC50 = 250.0 nM 6.6 Antiproliferative activity against human MDA-MB-231 cells expressing BCA2 and ER... 20222671
MCF7 IC50 = 390.0 nM 6.41 Antiproliferative activity against human MCF7 cells expressing BCA2 and estrogen... 20222671
MDA-MB-231 IC50 = 960.0 nM 6.02 Antiproliferative activity against BCA2 and ER deficient human MDA-MB-231 cells ... 20222671

Literature References

PubMed DOI Target Context # Activities
29571571 10.1016/j.bmcl.2018.03.023 Staphylococcus aureus 3
20222671 10.1021/jm901757t MDA-MB-231 2
20222671 10.1021/jm901757t MCF7 1
20222671 10.1021/jm901757t T47D 1
20222671 10.1021/jm901757t ADMET 1
29571571 10.1016/j.bmcl.2018.03.023 Staphylococcus epidermidis 1
29571571 10.1016/j.bmcl.2018.03.023 Streptococcus pyogenes 1
29571571 10.1016/j.bmcl.2018.03.023 Streptococcus agalactiae 1
29571571 10.1016/j.bmcl.2018.03.023 Streptococcus pneumoniae 1
29571571 10.1016/j.bmcl.2018.03.023 Enterococcus faecium 1

Data from ChEMBL 36 via Core Engine