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Compound Detail

CHEMBL1207991

CARBONOTRITHIOIC ACID
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Basic Information

ChEMBL ID CHEMBL1207991
Name CARBONOTRITHIOIC ACID
Phase Preclinical
Structure Type MOL
InChI Key HIZCIEIDIFGZSS-UHFFFAOYSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

110.2
MW (Da)
1.13
ALogP
1
HBA
2
HBD
0.0
PSA (Ų)
0.35
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 CH2S3
MW 110.23
Aromatic Rings 0
Heavy Atoms 4
NP-Likeness -1.06

Activity Summary

Ki 14 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 5.06 5.06 8800.0 3
Carbonic anhydrase 1
CHEMBL261
 Ki 5.06 5.06 8700.0 2
Unchecked
CHEMBL612545
 Ki 4.41 4.1875 39000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrati... 23078755
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flo... 26853167
Carbonic anhydrase 1 Ki = 8700.0 nM 5.06 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flo... 26853167
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flo... 27283786
Carbonic anhydrase 1 Ki = 8700.0 nM 5.06 Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped-flo... 27283786
Unchecked Ki = 39000.0 nM 4.41 Inhibition of Sulfurihydrogenibium azorense carbonic anhydrase preincubated for ... 23078755
Unchecked Ki = 60000.0 nM 4.22 Inhibition of Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic anhydrase pre... 23078755
Unchecked Ki = 88000.0 nM 4.06 Inhibition of Vibrio cholerae alpha-carbonic anhydrase preincubated for 15 mins ... 26853167
Unchecked Ki = 88000.0 nM 4.06 Inhibition of Vibrio cholerae alpha carbonic anhydrase preincubated for 15 mins ... 27283786

Literature References

PubMed DOI Target Context # Activities
27283786 10.1016/j.bmc.2016.05.029 Unchecked 4
23078755 10.1016/j.bmc.2012.09.047 Unchecked 3
26853167 10.1016/j.bmcl.2016.01.072 Unchecked 2
23078755 10.1016/j.bmc.2012.09.047 Carbonic anhydrase 2 1
26853167 10.1016/j.bmcl.2016.01.072 Carbonic anhydrase 2 1
26853167 10.1016/j.bmcl.2016.01.072 Carbonic anhydrase 1 1
27283786 10.1016/j.bmc.2016.05.029 Carbonic anhydrase 2 1
27283786 10.1016/j.bmc.2016.05.029 Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine