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Compound Detail

CHEMBL13630

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Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13630
Phase Preclinical
Structure Type MOL
InChI Key BKCXBMXTXLGZCV-MDWZMJQESA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
-1.00
ALogP
8
HBA
2
HBD
150.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H11N5O4S3
MW 349.42
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.62

Activity Summary

Ki 13 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 9.22 8.58 0.6 3
Carbonic anhydrase 4
CHEMBL281
 Ki 9.1 9.1 0.8 2
Carbonic anhydrase 1
CHEMBL261
 Ki 9.0 8.2433 1.0 3
Unchecked
CHEMBL612545
 Ki 8.01 7.475 9.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 0.6 nM 9.22 Inhibitory activity against human carbonic anhydrase II (CA2) 10649985
Carbonic anhydrase 2 Ki = 0.6 nM 9.22 Inhibition of human carbonic anhydrase II (hCA II) 10843231
Carbonic anhydrase 4 Ki = 0.8 nM 9.1 Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... 10649985
Carbonic anhydrase 4 Ki = 0.8 nM 9.1 Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes 10843231
Carbonic anhydrase 1 Ki = 1.0 nM 9.0 Inhibitory activity against human carbonic anhydrase I (CA1) 10649985
Carbonic anhydrase 1 Ki = 1.0 nM 9.0 Inhibition of human carbonic anhydrase I (CAI) 10843231
Unchecked Ki = 9.7 nM 8.01 Inhibition of Sulfurihydrogenibium yellowstonense YO3AOP1 recombinant carbonic a... 22883029
Carbonic anhydrase 2 Ki = 50.0 nM 7.3 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 22883029
Unchecked Ki = 114.0 nM 6.94 Inhibition of Helicobacter pylori recombinant alpha carbonic anhydrase preincuba... 22883029
Carbonic anhydrase 1 Ki = 185.0 nM 6.73 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... 22883029

Literature References

PubMed DOI Target Context # Activities
22883029 10.1016/j.bmc.2012.07.024 Unchecked 2
10649985 10.1021/jm990479+ Carbonic anhydrase 1 1
10649985 10.1021/jm990479+ Carbonic anhydrase 2 1
10649985 10.1021/jm990479+ Carbonic anhydrase 4 1
10843231 10.1016/s0960-894x(00)00178-5 Carbonic anhydrase 1 1
10843231 10.1016/s0960-894x(00)00178-5 Carbonic anhydrase 2 1
10843231 10.1016/s0960-894x(00)00178-5 Carbonic anhydrase 4 1
16458003 10.1016/j.bmcl.2005.08.071 Carbonic anhydrase 1 1
16458003 10.1016/j.bmcl.2005.08.071 Carbonic anhydrase 2 1
16458003 10.1016/j.bmcl.2005.08.071 Carbonic anhydrase 4 1
22883029 10.1016/j.bmc.2012.07.024 Carbonic anhydrase 1 1
22883029 10.1016/j.bmc.2012.07.024 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine