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Compound Detail

CHEMBL183419

CYANIDE
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Basic Information

ChEMBL ID CHEMBL183419
Name CYANIDE
Phase Preclinical
Structure Type MOL
InChI Key LELOWRISYMNNSU-UHFFFAOYSA-N
7
Targets
32
Activities
1
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

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula CHN
MW 27.03
Aromatic Rings 0
Heavy Atoms 2
NP-Likeness -0.65

Activity Summary

Ki 32 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase V
CHEMBL2111457
 Ki 11.0 7.91 0.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 6.3 6.3 500.0 7
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.4 5.4 4000.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 4.7 4.7 20000.0 7
Unchecked
CHEMBL612545
 Ki 4.48 4.48 33000.0 2
Carbonic anhydrase 13
CHEMBL2186
 Ki 4.22 4.22 60000.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase V Ki = 0.01 nM 11.0 Inhibitory activity against human carbonic anhydrase V expressed in Escherichia ... 15454240
Carbonic anhydrase 1 Ki = 500.0 nM 6.3 Inhibitory constant against carbonic anhydrase I 15357993
Carbonic anhydrase 1 Ki = 500.0 nM 6.3 Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... 15454240
Carbonic anhydrase 1 Ki = 500.0 nM 6.3 Inhibition constant of anion against human carbonic anhydrase isozyme hCA I 15501038
Carbonic anhydrase 1 Ki = 500.0 nM 6.3 Inhibition of human recombinant CA1 by stopped-flow CO2 hydration assay 21208801
Carbonic anhydrase 1 Ki = 500.0 nM 6.3 Inhibition of human CA1 incubated for 15 mins prior to testing by stopped flow C... 26525863
Carbonic anhydrase 1 Ki = 500.0 nM 6.3 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flo... 26853167
Carbonic anhydrase 1 Ki = 500.0 nM 6.3 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flo... 27283786
Carbonic anhydrase 9 Ki = 4000.0 nM 5.4 Inhibition constant of anion against human carbonic anhydrase isozyme hCA IX 15501038
Carbonic anhydrase V Ki = 15000.0 nM 4.82 Inhibition constant of anion against human carbonic anhydrase isozyme hCA V 15501038
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibitory constant against carbonic anhydrase II 15357993
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flo... 27283786
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flo... 26853167
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human CA2 incubated for 15 mins prior to testing by stopped flow C... 26525863
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition of human recombinant CA2 by stopped-flow CO2 hydration assay 21208801
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibition constant of anion against human carbonic anhydrase isozyme hCA II 15501038
Carbonic anhydrase 2 Ki = 20000.0 nM 4.7 Inhibitory activity against human carbonic anhydrase II expressed in Escherichia... 15454240
Unchecked Ki = 33000.0 nM 4.48 Inhibition of Vibrio cholerae alpha-carbonic anhydrase preincubated for 15 mins ... 26853167
Unchecked Ki = 33000.0 nM 4.48 Inhibition of Vibrio cholerae alpha carbonic anhydrase preincubated for 15 mins ... 27283786
Carbonic anhydrase 13 Ki = 60000.0 nM 4.22 Inhibitory activity against mouse carbonic anhydrase XIII expressed in Escherich... 15454240

Literature References

PubMed DOI Target Context # Activities
27283786 10.1016/j.bmc.2016.05.029 Unchecked 4
- 10.1584/jpestics.30.99 Musca domestica 3
- 10.1584/jpestics.30.99 Rhyzopertha dominica 3
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 2
26853167 10.1016/j.bmcl.2016.01.072 Unchecked 2
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 4 1
27283786 10.1016/j.bmc.2016.05.029 Carbonic anhydrase 1 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 2 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 1 1
16621537 10.1016/j.bmcl.2006.03.078 Carbonic anhydrase 7 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 9 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase V 1
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 1 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 2 1
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 1 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 13 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase V 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 2 1
15454240 10.1016/j.bmcl.2004.07.086 Carbonic anhydrase 1 1
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 4 1

Data from ChEMBL 36 via Core Engine