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Compound Detail

CHEMBL961

DITIOCARB
🧪 Phase II
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🧪 Phase II

Basic Information

ChEMBL ID CHEMBL961
Name DITIOCARB
Phase Phase II
Structure Type MOL
InChI Key LMBWSYZSUOEYSN-UHFFFAOYSA-N

Known Names

Carbamic acid, diethyldithio- Carbamodithioic acid, diethyl- Diethyl dithiocarbamate
5
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
3
Known Names

Molecular Properties

149.3
MW (Da)
1.54
ALogP
1
HBA
1
HBD
3.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C5H11NS2
MW 149.28
Aromatic Rings 0
Heavy Atoms 8
NP-Likeness -1.38

Activity Summary

Ki 14 meas. best 5.51
IC50 4 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gasdermin-D
CHEMBL4523247
 IC50 6.4 6.4 400.0 1
Gasdermin-D
CHEMBL4523446
 IC50 6.4 6.4 400.0 1
Cytochrome P450 2E1
CHEMBL5281
 IC50 6.07 6.07 850.0 1
Unchecked
CHEMBL612545
 Ki 5.51 5.0417 3100.0 6
Bile salt export pump
CHEMBL6020
 IC50 4.16 4.16 69260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gasdermin-D IC50 = 400.0 nM 6.4 Inhibition of GSDMD in human monocyte/macrophages assessed as inhibition of pyro... 31191857
Gasdermin-D IC50 = 400.0 nM 6.4 Inhibition of GSDMD in mouse monocyte/macrophages assessed as inhibition of pyro... 31191857
Cytochrome P450 2E1 IC50 = 850.0 nM 6.07 Fluorescent High Throughput P450 Assays: The interaction of SC12 with cytochrome... -
Unchecked Ki = 3100.0 nM 5.51 Inhibition of Sulfurihydrogenibium azorense carbonic anhydrase preincubated for ... 23078755
Unchecked Ki = 4000.0 nM 5.4 Inhibition of Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic anhydrase pre... 23078755
Unchecked Ki = 5000.0 nM 5.3 Inhibition of Helicobacter pylori alpha-carbonic anhydrase preincubated for 15 m... 23078755
Unchecked Ki = 5000.0 nM 5.3 Inhibition of Helicobacter pylori alpha carbonic anhydrase preincubated for 15 m... 27283786
Unchecked Ki = 43000.0 nM 4.37 Inhibition of Vibrio cholerae alpha-carbonic anhydrase preincubated for 15 mins ... 26853167
Unchecked Ki = 43000.0 nM 4.37 Inhibition of Vibrio cholerae alpha carbonic anhydrase preincubated for 15 mins ... 27283786
Bile salt export pump IC50 = 69260.0 nM 4.16 Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21... 22961681

Literature References

PubMed DOI Target Context # Activities
9207937 10.1021/jm970147+ CEM-SS 4
27283786 10.1016/j.bmc.2016.05.029 Unchecked 4
23078755 10.1016/j.bmc.2012.09.047 Unchecked 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
31191857 10.1039/C9MD00059C Gasdermin-D 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
26853167 10.1016/j.bmcl.2016.01.072 Unchecked 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B7 1
23078755 10.1016/j.bmc.2012.09.047 Carbonic anhydrase 2 1
16248836 10.2174/138920005774330639 Cytochrome P450 2A6 1
26853167 10.1016/j.bmcl.2016.01.072 Carbonic anhydrase 2 1
17132069 10.1371/journal.pmed.0030466 Cytochrome P450 2E1 1
17132069 10.1371/journal.pmed.0030466 Cytochrome P450 2A6 1
27283786 10.1016/j.bmc.2016.05.029 Carbonic anhydrase 1 1
9207937 10.1021/jm970147+ Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine