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Compound Detail

CHEMBL195540

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Basic Information

ChEMBL ID CHEMBL195540
Phase Preclinical
Structure Type MOL
InChI Key FZTCJYJKHSXPEX-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

112.1
MW (Da)
-1.83
ALogP
3
HBA
3
HBD
92.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula H4N2O3S
MW 112.11
Aromatic Rings 0
Heavy Atoms 6
NP-Likeness -0.65

Activity Summary

Ki 8 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 6.25 6.25 566.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.06 6.06 865.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.87 5.87 1340.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.39 5.39 4050.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 566.0 nM 6.25 Inhibitory constant against human Carbonic anhydrase II 15837324
Carbonic anhydrase 2 Ki = 566.0 nM 6.25 Inhibition of full length human carbonic anhydrase 2 preincubated for 15 mins by... 20472429
Carbonic anhydrase 9 Ki = 865.0 nM 6.06 Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mi... 20472429
Carbonic anhydrase 12 Ki = 1340.0 nM 5.87 Inhibition of human carbonic anhydrase 12 catalytic domain preincubated for 15 m... 20472429
Carbonic anhydrase 1 Ki = 4050.0 nM 5.39 Inhibitory constant against human Carbonic anhydrase I 15837324
Carbonic anhydrase 1 Ki = 4050.0 nM 5.39 Inhibition of full length human carbonic anhydrase 1 preincubated for 15 mins by... 20472429

Literature References

PubMed DOI Target Context # Activities
15837324 10.1016/j.bmcl.2005.02.091 Unchecked 2
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 4 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 15 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 14 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 13 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 12 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 9 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 7 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 6 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 5B, mitochondrial 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 5A, mitochondrial 1
15837324 10.1016/j.bmcl.2005.02.091 Carbonic anhydrase 1 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 3 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 2 1
20472429 10.1016/j.bmcl.2010.04.114 Carbonic anhydrase 1 1
17346964 10.1016/j.bmcl.2007.02.068 Carbonic anhydrase 12 1
17346964 10.1016/j.bmcl.2007.02.068 Carbonic anhydrase 9 1
17346964 10.1016/j.bmcl.2007.02.068 Carbonic anhydrase 2 1
17346964 10.1016/j.bmcl.2007.02.068 Carbonic anhydrase 1 1
15837324 10.1016/j.bmcl.2005.02.091 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine