Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL583959

BIS(PYRROLIDINYLTHIOCARBONYL)DISULFIDE
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
S=C(SSC(=S)N1CCCC1)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL583959
Name BIS(PYRROLIDINYLTHIOCARBONYL)DISULFIDE
Phase Preclinical
Structure Type MOL
InChI Key KCGUGVQODCQMBI-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

292.5
MW (Da)
3.13
ALogP
4
HBA
0
HBD
6.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H16N2S4
MW 292.52
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness -0.71

Activity Summary

IC50 10 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.92 6.1233 120.0 3
MDA-MB-231
CHEMBL400
 IC50 6.6 6.6 250.0 1
T47D
CHEMBL614361
 IC50 6.55 6.55 280.0 1
MCF7
CHEMBL387
 IC50 6.42 6.42 380.0 1
Monoglyceride lipase
CHEMBL4191
 IC50 6.04 6.04 912.0 1
Fructose-1,6-bisphosphatase 1
CHEMBL3975
 IC50 5.64 5.64 2280.0 1
Lysine-specific demethylase 4A
CHEMBL5896
 IC50 5.48 5.48 3300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 120.0 nM 6.92 Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin) expressed in Escheri... 32707526
MDA-MB-231 IC50 = 250.0 nM 6.6 Antiproliferative activity against human MDA-MB-231 cells expressing BCA2 and ER... 20222671
T47D IC50 = 280.0 nM 6.55 Antiproliferative activity against human T47D cells expressing BCA2 and estrogen... 20222671
MCF7 IC50 = 380.0 nM 6.42 Antiproliferative activity against human MCF7 cells expressing BCA2 and estrogen... 20222671
Monoglyceride lipase IC50 = 912.01 nM 6.04 Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid ... 19883085
Unchecked IC50 = 950.0 nM 6.02 Inhibition of metallo-beta-lactamase IMP-1 (unknown origin) expressed in Escheri... 32707526
Fructose-1,6-bisphosphatase 1 IC50 = 2280.0 nM 5.64 Inhibition of wild-type full-length human liver FBPase expressed in Escherichia ... 32711108
Lysine-specific demethylase 4A IC50 = 3300.0 nM 5.48 Inhibition of KDM4A 21955276
Lysine-specific demethylase 4A IC50 = 3300.0 nM 5.48 Inhibition of JMJD2A (unknown origin) using ARK(me3)STGGK peptide as substrate p... -
Unchecked IC50 = 3700.0 nM 5.43 Inhibition of metallo-beta-lactamase ImiS (unknown origin) expressed in Escheric... 32707526

Literature References

PubMed DOI Target Context # Activities
32707526 10.1016/j.ejmech.2020.112573 Unchecked 3
27084496 10.1016/j.ejmech.2016.03.012 Trichomonas vaginalis 3
20222671 10.1021/jm901757t MDA-MB-231 2
20222671 10.1021/jm901757t Unchecked 2
19883085 10.1021/jm901323s Monoglyceride lipase 2
21955276 10.1021/jm201048w Lysine-specific demethylase 4A 1
32711108 10.1016/j.ejmech.2020.112500 Fructose-1,6-bisphosphatase 1 1
27084496 10.1016/j.ejmech.2016.03.012 Candida parapsilosis 1
27084496 10.1016/j.ejmech.2016.03.012 Trichophyton mentagrophytes 1
27084496 10.1016/j.ejmech.2016.03.012 Sporothrix schenckii 1
27084496 10.1016/j.ejmech.2016.03.012 Cryptococcus neoformans 1
27084496 10.1016/j.ejmech.2016.03.012 Candida albicans 1
27084496 10.1016/j.ejmech.2016.03.012 Unchecked 1
- 10.1039/C1MD00199J Lysine-specific demethylase 4A 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
20222671 10.1021/jm901757t T47D 1
20222671 10.1021/jm901757t MCF7 1

Data from ChEMBL 36 via Core Engine