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Compound Detail

CHEMBL107217

DITIOCARB SODIUM
🧪 Phase II
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🧪 Phase II
CCN(CC)C(=S)[S-].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107217
Name DITIOCARB SODIUM
Phase Phase II
Structure Type MOL
InChI Key IOEJYZSZYUROLN-UHFFFAOYSA-M
Parent Compound CHEMBL961
Active Moiety CHEMBL961

Known Names

Dedtc Dithiocarb Ditiocarb sodium Ditiocarbe sodique Ditiocarbo de sodio Imuthiol NSC-38583 Thiocarb
14
Targets
72
Activities
2
Assay Types
0
PK Parameters
20
Publications
8
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

Extended Properties

Molecular Formula C5H10NNaS2
MW 171.27
Aromatic Rings 0
Heavy Atoms 8
NP-Likeness -1.38

Activity Summary

Ki 68 meas. best 6.21
IC50 4 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 IC50 8.82 8.82 1.5 1
MT4
CHEMBL388
 IC50 6.86 6.86 137.0 1
Unchecked
CHEMBL612545
 Ki 6.21 5.3347 610.0 15
Carbonic anhydrase 2, isoform A
CHEMBL2331045
 Ki 6.18 6.18 654.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.1 6.1 790.0 4
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.96 5.96 1105.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.85 5.85 1413.0 1
Carbonic anhydrase 1
CHEMBL2331046
 Ki 5.63 5.63 2355.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.51 5.51 3100.0 4
Trypanosoma cruzi
CHEMBL368
 Ki 5.3 5.3 5000.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.19 5.19 6500.0 1
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 5.04 5.04 9200.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 4.25 4.25 56000.0 1
Histone-lysine N-methyltransferase EHMT1
CHEMBL6031
 IC50 4.09 4.09 81000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS IC50 = 1.5 nM 8.82 Inhibitory concentration for anti-HIV activity against HIV-IIIB in CEM-SS cells 9836613
MT4 IC50 = 137.0 nM 6.86 Ability to block replication of HIV-1 virus in mock infected MT-4 cells 1956037
Unchecked Ki = 610.0 nM 6.21 Inhibition of Streptococcus pneumoniae beta-carbonic anhydrase after 15 mins by ... 21163660
Carbonic anhydrase 2, isoform A Ki = 654.0 nM 6.18 Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-2 expressed... 22989910
Carbonic anhydrase 1 Ki = 790.0 nM 6.1 Inhibition of human recombinant carbonic anhydrase 1-catalyzed CO2 hydration by ... 19269822
Carbonic anhydrase 1 Ki = 790.0 nM 6.1 Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydra... 21163660
Carbonic anhydrase 1 Ki = 790.0 nM 6.1 Inhibition of human CA1 pre-incubated for 15 mins by stopped-flow CO2 hydration ... 22276570
Carbonic anhydrase 1 Ki = 790.0 nM 6.1 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flo... 25168745
Carbonic anhydrase 12 Ki = 1105.0 nM 5.96 Inhibition of human CA12 pre-incubated for 15 mins by stopped-flow CO2 hydration... 22276570
Carbonic anhydrase 9 Ki = 1413.0 nM 5.85 Inhibition of human CA9 pre-incubated for 15 mins by stopped-flow CO2 hydration ... 22276570
Unchecked Ki = 2000.0 nM 5.7 Inhibition of Legionella pneumophila carbonic anhydrase 2 preincubated for 15 mi... 24461298
Carbonic anhydrase 1 Ki = 2355.0 nM 5.63 Inhibition of Drosophila melanogaster recombinant carbonic anhydrase-1 expressed... 22989910
Unchecked Ki = 3000.0 nM 5.52 Inhibition of Sulfurihydrogenibium azorense alpha-carbonic anhydrase preincubate... 23072866
Carbonic anhydrase 2 Ki = 3100.0 nM 5.51 Inhibition of human CA2 pre-incubated for 15 mins by stopped-flow CO2 hydration ... 22276570
Carbonic anhydrase 2 Ki = 3100.0 nM 5.51 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flo... 25168745
Carbonic anhydrase 2 Ki = 3100.0 nM 5.51 Inhibition of human carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydra... 21163660
Carbonic anhydrase 2 Ki = 3100.0 nM 5.51 Inhibition of human recombinant carbonic anhydrase 2-catalyzed CO2 hydration by ... 19269822
Unchecked Ki = 4000.0 nM 5.4 Inhibition of Sulfurihydrogenibium yellowstonense YO3AOP1 alpha-carbonic anhydra... 22835873
Unchecked Ki = 4000.0 nM 5.4 Inhibition of Porphyromonas gingivalis recombinant CA by CO2 hydration assay 23769640
Unchecked Ki = 4000.0 nM 5.4 Inhibition of Porphyromonas gingivalis gamma-carbonic anhydrase preincubated for... 25168748

Literature References

PubMed DOI Target Context # Activities
17876006 10.1128/aac.00753-07 Mycobacterium tuberculosis 14
7932539 10.1021/jm00045a021 Rattus norvegicus 13
30262427 10.1016/j.bmcl.2018.09.028 Unchecked 6
29519735 10.1016/j.bmcl.2018.02.043 Histone-lysine N-methyltransferase EHMT1 4
29519735 10.1016/j.bmcl.2018.02.043 Histone-lysine N-methyltransferase EHMT2 4
27914949 10.1016/j.bmc.2016.11.021 Unchecked 4
20014752 10.1021/tx900326k Hepatotoxicity 3
26145820 10.1016/j.bmc.2015.06.021 Unchecked 3
23414807 10.1016/j.bmcl.2013.01.084 Unchecked 2
23414801 10.1016/j.bmcl.2013.01.087 Unchecked 2
28754318 10.1016/j.bmc.2017.07.033 Unchecked 2
30262427 10.1016/j.bmcl.2018.09.028 HeLa 2
28238511 10.1016/j.bmc.2017.02.032 Unchecked 2
24461298 10.1016/j.bmcl.2013.12.124 Unchecked 2
23790722 10.1016/j.bmc.2013.05.058 Unchecked 2
11087473 10.1021/jf0003698 Fusarium oxysporum f. sp. lini 2
25168748 10.1016/j.bmcl.2014.08.014 Unchecked 2
22835873 10.1016/j.bmcl.2012.06.106 Unchecked 2
21570835 10.1016/j.bmcl.2011.04.105 Unchecked 2
9836613 10.1021/jm9802057 CEM-SS 2

Data from ChEMBL 36 via Core Engine