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Compound Detail

CHEMBL1644697

SODIUM CYANIDE
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Basic Information

ChEMBL ID CHEMBL1644697
Name SODIUM CYANIDE
Phase Preclinical
Structure Type MOL
InChI Key MNWBNISUBARLIT-UHFFFAOYSA-N
Parent Compound CHEMBL183419
Active Moiety CHEMBL183419
3
Targets
65
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

27.0
MW (Da)
0.14
ALogP
1
HBA
0
HBD
23.8
PSA (Ų)
0.37
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 CNNa
MW 49.01
Aromatic Rings 0
Heavy Atoms 2
NP-Likeness -0.65

Activity Summary

Ki 63 meas. best 6.3
IC50 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Ki 6.3 6.3 500.0 7
Carbonic anhydrase 2
CHEMBL205
 Ki 4.7 4.7 20000.0 17
Unchecked
CHEMBL612545
 Ki 4.48 4.329 33000.0 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Ki = 500.0 nM 6.3 Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped fl... 21570835
Carbonic anhydrase 1 Ki = 500.0 nM 6.3 Inhibition of human cytosolic carbonic anhydrase 1 preincubated for 15 mins by s... 23072866
Carbonic anhydrase 1 Ki = 500.0 nM 6.3 Inhibition of human recombinant wild type CA1 by stopped-flow CO2 hydration meth... 23200251
Carbonic anhydrase 1 Ki = 500.0 nM 6.3 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flo... 23414807
Carbonic anhydrase 1 Ki = 500.0 nM 6.3 Inhibition of human carbonic anhydrase-1 at 20 degC preincubated for 15 mins by ... 23790722
Carbonic anhydrase 1 Ki = 500.0 nM 6.3 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flo... 25168745
Carbonic anhydrase 1 Ki = 500.0 nM 6.3 Inhibition of human carbonic anhydrase 1 after 15 mins by CO2 hydrase assay at p... 21377369
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flo... 25168745
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human CA2 incubated for 15 mins by stopped-flow CO2 hydration assa... 28754318
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of C... 28238511
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition of C... 27914949
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human carbonic anhydrase-2 by CO2 hydration reaction based colorim... 26068018
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human CA2 after 15 mins by stopped-flow/Co2 hydration assay 26145820
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flo... 25168748
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay 24461298
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human carbonic anhydrase-2 at 20 degC preincubated for 15 mins by ... 23790722
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human recombinant CA2 by CO2 hydration assay 23769640
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped flo... 23414807
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human cytosolic carbonic anhydrase-2 preincubated for 15 mins by s... 23414801
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human recombinant wild type CA2 by stopped-flow CO2 hydration meth... 23200251

Literature References

PubMed DOI Target Context # Activities
27914949 10.1016/j.bmc.2016.11.021 Unchecked 4
26145820 10.1016/j.bmc.2015.06.021 Unchecked 3
23200251 10.1016/j.bmcl.2012.10.103 Unchecked 3
23790722 10.1016/j.bmc.2013.05.058 Unchecked 2
23414807 10.1016/j.bmcl.2013.01.084 Unchecked 2
28238511 10.1016/j.bmc.2017.02.032 Unchecked 2
24461298 10.1016/j.bmcl.2013.12.124 Unchecked 2
23414801 10.1016/j.bmcl.2013.01.087 Unchecked 2
21570835 10.1016/j.bmcl.2011.04.105 Unchecked 2
22835873 10.1016/j.bmcl.2012.06.106 Unchecked 2
28754318 10.1016/j.bmc.2017.07.033 Unchecked 2
19278021 10.1002/ps.1747 Drosophila melanogaster 2
19278021 10.1002/ps.1747 Unchecked 2
25168748 10.1016/j.bmcl.2014.08.014 Unchecked 2
23072866 10.1016/j.bmcl.2012.09.065 Carbonic anhydrase 2 1
23200251 10.1016/j.bmcl.2012.10.103 Carbonic anhydrase 1 1
22227210 10.1016/j.bmcl.2011.12.085 Astrosclerin-3 1
21570835 10.1016/j.bmcl.2011.04.105 Carbonic anhydrase 2 1
21570835 10.1016/j.bmcl.2011.04.105 Carbonic anhydrase 1 1
21377369 10.1016/j.bmc.2011.02.015 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine