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Compound Detail

CHEMBL399491

PYRROLIDINE DITHIOCARBAMATE
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Basic Information

ChEMBL ID CHEMBL399491
Name PYRROLIDINE DITHIOCARBAMATE
Phase Preclinical
Structure Type MOL
InChI Key VSWDORGPIHIGNW-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

147.3
MW (Da)
1.30
ALogP
1
HBA
1
HBD
3.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C5H9NS2
MW 147.27
Aromatic Rings 0
Heavy Atoms 8
NP-Likeness -1.01

Activity Summary

IC50 7 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.29 5.29 5120.0 1
THP-1
CHEMBL614245
 IC50 5.21 5.21 6110.0 1
BV-2
CHEMBL614781
 IC50 4.97 4.97 10800.0 1
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 IC50 4.46 4.445 34500.0 2
Unchecked
CHEMBL612545
 IC50 4.43 4.43 37000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 5120.0 nM 5.29 Antiinflammatory activity in PMA induced human Jurkat cells assessed as inhibiti... 36496202
THP-1 IC50 = 6110.0 nM 5.21 Antiinflammatory activity in LPS induced human THP-1 cells assessed as inhibitio... 36496202
BV-2 IC50 = 10800.0 nM 4.97 Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... 28169537
Nuclear factor NF-kappa-B complex IC50 = 34500.0 nM 4.46 Inhibition of NF-kappaB (unknown origin) transcriptional activity in LPS-induced... 25953156
Nuclear factor NF-kappa-B complex IC50 = 37200.0 nM 4.43 Inhibition of transcriptional activity of NF-kappaB (unknown origin) transfected... 24792464
Unchecked IC50 = 37200.0 nM 4.43 Inhibition of LPS-induced NFkappaB (unknown origin) transcriptional activity exp... 27096046
Unchecked IC50 = 37000.0 nM 4.43 Inhibition of NF-kappaB (unknown origin) expressed in mouse RAW264.7 cells pretr... 26928174

Literature References

PubMed DOI Target Context # Activities
17876006 10.1128/aac.00753-07 Mycobacterium tuberculosis 11
33691258 10.1016/j.ejmech.2021.113250 Mus musculus 4
17764147 10.1021/np070168z J774 4
25953156 10.1016/j.bmcl.2015.04.050 NON-PROTEIN TARGET 3
29909338 10.1016/j.ejmech.2018.06.027 RAW264.7 2
35367709 10.1016/j.ejmech.2022.114322 BV-2 2
30771605 10.1016/j.ejmech.2019.02.020 RAW264.7 2
32371335 10.1016/j.ejmech.2020.112366 RAW264.7 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
22926226 10.1016/j.ejmech.2012.07.041 MDA-MB-231 2
38442430 10.1016/j.ejmech.2024.116284 RAW264.7 2
24792464 10.1016/j.bmcl.2014.04.053 Nuclear factor NF-kappa-B complex 1
27096046 10.1021/acsmedchemlett.6b00004 Unchecked 1
37544188 10.1016/j.ejmech.2023.115688 BV-2 1
25953156 10.1016/j.bmcl.2015.04.050 ACHN 1
25667960 10.1021/np500796f RAW264.7 1
21680063 10.1016/j.ejmech.2011.05.052 Transcription factor p65 1
21680063 10.1016/j.ejmech.2011.05.052 J774 1
11908994 10.1021/np010425e U-937 1
17876006 10.1128/aac.00753-07 Escherichia coli 1

Data from ChEMBL 36 via Core Engine