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Compound Detail

CHEMBL35118

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Nc1ccc2nc(S(N)(=O)=O)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL35118
Phase Preclinical
Structure Type MOL
InChI Key OFSGGVHHSMAUEI-UHFFFAOYSA-N
5
Targets
23
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

229.3
MW (Da)
0.53
ALogP
5
HBA
2
HBD
99.1
PSA (Ų)
0.70
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 C7H7N3O2S2
MW 229.29
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -1.76

Activity Summary

Ki 23 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.05 7.8917 9.0 6
Carbonic anhydrase 4
CHEMBL281
 Ki 7.72 7.72 19.0 4
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.72 7.72 19.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.26 7.1767 55.0 6
Unchecked
CHEMBL612545
 Ki 6.31 6.185 493.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 9.0 nM 8.05 Inhibitory activity against human carbonic anhydrase II (CA2) 10649985
Carbonic anhydrase 2 Ki = 9.0 nM 8.05 Inhibitory activity against human cloned Carbonic anhydrase II (hCA II, cytosoli... 10411484
Carbonic anhydrase 2 Ki = 9.0 nM 8.05 Inhibitory activity against Human carbonic anhydrase II 11906288
Carbonic anhydrase 2 Ki = 9.0 nM 8.05 Inhibitory activity against human recombinant carbonic anhydrase II (CA2) 10479300
Carbonic anhydrase 2 Ki = 9.0 nM 8.05 Inhibition of cloned isozyme, human carbonic anhydrase II 11229775
Carbonic anhydrase 4 Ki = 19.0 nM 7.72 Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... 10479300
Carbonic anhydrase 4 Ki = 19.0 nM 7.72 Inhibitory activity against bovine carbonic anhydrase IV 11906288
Carbonic anhydrase 4 Ki = 19.0 nM 7.72 Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV... 10411484
Carbonic anhydrase 4 Ki = 19.0 nM 7.72 Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... 10649985
Carbonic anhydrase 4 Ki = 19.0 nM 7.72 Inhibition of cloned isozyme, human carbonic anhydrase IV 11229775
Carbonic anhydrase 1 Ki = 55.0 nM 7.26 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... 22883029
Carbonic anhydrase 1 Ki = 70.0 nM 7.16 Inhibition of cloned isozyme, human carbonic anhydrase I 11229775
Carbonic anhydrase 1 Ki = 70.0 nM 7.16 Inhibitory activity against human carbonic anhydrase I (CA1) 10649985
Carbonic anhydrase 1 Ki = 70.0 nM 7.16 Inhibition of human cloned Carbonic anhydrase I (hCA I,cytosolic form) 10411484
Carbonic anhydrase 1 Ki = 70.0 nM 7.16 Inhibitory activity against Human carbonic anhydrase I 11906288
Carbonic anhydrase 1 Ki = 70.0 nM 7.16 Inhibitory activity against human recombinant carbonic anhydrase I (CA1) 10479300
Carbonic anhydrase 2 Ki = 80.0 nM 7.1 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 22883029
Unchecked Ki = 493.0 nM 6.31 Inhibition of Sulfurihydrogenibium yellowstonense YO3AOP1 recombinant carbonic a... 22883029
Unchecked Ki = 876.0 nM 6.06 Inhibition of Helicobacter pylori recombinant alpha carbonic anhydrase preincuba... 22883029

Literature References

PubMed DOI Target Context # Activities
22883029 10.1016/j.bmc.2012.07.024 Unchecked 2
11906288 10.1021/jm0108202 Carbonic anhydrase 2 1
22883029 10.1016/j.bmc.2012.07.024 Carbonic anhydrase 1 1
20443227 10.1016/j.bmcl.2010.03.104 Carbonic anhydrase 2 1
16458003 10.1016/j.bmcl.2005.08.071 Carbonic anhydrase 4 1
16458003 10.1016/j.bmcl.2005.08.071 Carbonic anhydrase 2 1
16458003 10.1016/j.bmcl.2005.08.071 Carbonic anhydrase 1 1
10479300 10.1021/jm9901879 Carbonic anhydrase 4 1
10479300 10.1021/jm9901879 Carbonic anhydrase 2 1
10479300 10.1021/jm9901879 Carbonic anhydrase 1 1
11906288 10.1021/jm0108202 Carbonic anhydrase 4 1
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 1 1
11906288 10.1021/jm0108202 Carbonic anhydrase 1 1
10411484 10.1021/jm9900523 Carbonic anhydrase 4 1
10411484 10.1021/jm9900523 Carbonic anhydrase 2 1
10411484 10.1021/jm9900523 Carbonic anhydrase 1 1
10649985 10.1021/jm990479+ Carbonic anhydrase 4 1
10649985 10.1021/jm990479+ Carbonic anhydrase 2 1
10649985 10.1021/jm990479+ Carbonic anhydrase 1 1
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 4 1

Data from ChEMBL 36 via Core Engine