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Quick search ChEMBL 36
Compound Detail

CHEMBL1097571

DIETHYLCARBAMO(DITHIOPEROXO)THIOATE
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CCCCCCSSC(=S)N(CC)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1097571
Name DIETHYLCARBAMO(DITHIOPEROXO)THIOATE
Phase Preclinical
Structure Type MOL
InChI Key JMAKJOJFVMKPEI-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

265.5
MW (Da)
4.57
ALogP
3
HBA
0
HBD
3.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H23NS3
MW 265.51
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.65

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 6.46 6.46 350.0 1
MCF7
CHEMBL387
 IC50 6.37 6.37 430.0 1
HepG2
CHEMBL395
 IC50 4.29 4.29 51000.0 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 = 350.0 nM 6.46 Antiproliferative activity against human MDA-MB-231 cells expressing BCA2 and ER... 20222671
MCF7 IC50 = 430.0 nM 6.37 Antiproliferative activity against human MCF7 cells expressing BCA2 and estrogen... 20222671
HepG2 IC50 = 51000.0 nM 4.29 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 29571571

Literature References

PubMed DOI Target Context # Activities
20222671 10.1021/jm901757t MCF7 6
29571571 10.1016/j.bmcl.2018.03.023 Bacillus anthracis 4
29571571 10.1016/j.bmcl.2018.03.023 Staphylococcus aureus 3
20222671 10.1021/jm901757t MDA-MB-231 2
20222671 10.1021/jm901757t Unchecked 2
29571571 10.1016/j.bmcl.2018.03.023 Yersinia pestis 2
29571571 10.1016/j.bmcl.2018.03.023 HepG2 1
29571571 10.1016/j.bmcl.2018.03.023 Listeria monocytogenes 1
29571571 10.1016/j.bmcl.2018.03.023 Corynebacterium striatum 1
29571571 10.1016/j.bmcl.2018.03.023 Bacillus cereus 1
29571571 10.1016/j.bmcl.2018.03.023 Francisella tularensis 1
29571571 10.1016/j.bmcl.2018.03.023 Enterococcus faecium 1
29571571 10.1016/j.bmcl.2018.03.023 Streptococcus pneumoniae 1
29571571 10.1016/j.bmcl.2018.03.023 Streptococcus agalactiae 1
29571571 10.1016/j.bmcl.2018.03.023 Streptococcus pyogenes 1
29571571 10.1016/j.bmcl.2018.03.023 Staphylococcus epidermidis 1
20222671 10.1021/jm901757t Aldehyde dehydrogenase 1A1 1
20222671 10.1021/jm901757t K562 1
20222671 10.1021/jm901757t E3 ubiquitin-protein ligase Mdm2 1
20222671 10.1021/jm901757t ADMET 1

Data from ChEMBL 36 via Core Engine