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Compound Detail

CHEMBL84336

THIOCYANIC ACID
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Basic Information

ChEMBL ID CHEMBL84336
Name THIOCYANIC ACID
Phase Preclinical
Structure Type MOL
InChI Key ZMZDMBWJUHKJPS-UHFFFAOYSA-N
5
Targets
30
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

59.1
MW (Da)
0.40
ALogP
2
HBA
1
HBD
23.8
PSA (Ų)
0.32
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 CHNS
MW 59.09
Aromatic Rings 0
Heavy Atoms 3
NP-Likeness -1.16

Activity Summary

Ki 29 meas. best 5.26
IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.26 5.26 5500.0 1
Sodium/iodide cotransporter
CHEMBL2331047
 IC50 4.85 4.85 14000.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 3.7 3.7 200000.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 3.13 3.13 740000.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 2.8 2.8 1600000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 5500.0 nM 5.26 Compound was tested for binding affinity against hydroxynitrile lyase 12036355
Sodium/iodide cotransporter IC50 = 14000.0 nM 4.85 Inhibition of sodium iodide symporter in rat FRTL5 cells assessed as decrease in... -
Carbonic anhydrase 1 Ki = 200000.0 nM 3.7 Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... 15454240
Carbonic anhydrase 13 Ki = 740000.0 nM 3.13 Inhibitory activity against mouse carbonic anhydrase XIII expressed in Escherich... 15454240
Carbonic anhydrase 2 Ki = 1600000.0 nM 2.8 Inhibitory activity against human carbonic anhydrase II expressed in Escherichia... 15454240

Literature References

PubMed DOI Target Context # Activities
27283786 10.1016/j.bmc.2016.05.029 Unchecked 4
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 2
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 2 1
27283786 10.1016/j.bmc.2016.05.029 Carbonic anhydrase 1 1
21208801 10.1016/j.bmcl.2010.11.124 Alpha carbonic anhydrase 1
21208801 10.1016/j.bmcl.2010.11.124 Carbonic anhydrase 6 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
15501038 10.1016/j.bmcl.2004.09.063 Carbonic anhydrase 4 1
12036355 10.1021/jm0200299 Unchecked 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
15357993 10.1016/j.bmcl.2004.06.073 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine