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Compound Detail

CHEMBL1242890

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NS(=O)(=O)c1cnccc1-n1ccc(=O)c(S(N)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1242890
Phase Preclinical
Structure Type MOL
InChI Key MYLWHPNSZBTYBL-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
-1.47
ALogP
7
HBA
2
HBD
155.2
PSA (Ų)
0.70
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 C10H10N4O5S2
MW 330.35
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.03

Activity Summary

Ki 9 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.28 8.28 5.2 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.06 8.06 8.7 2
Carbonic anhydrase 2
CHEMBL205
 Ki 7.3 7.3 50.5 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.03 7.03 93.8 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.15 5.15 7130.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 5.2 nM 8.28 Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow... 20554082
Carbonic anhydrase 9 Ki = 5.2 nM 8.28 Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated fo... 21820216
Carbonic anhydrase 12 Ki = 8.7 nM 8.06 Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flo... 20554082
Carbonic anhydrase 12 Ki = 8.7 nM 8.06 Inhibition of human cloned carbonic anhydrase 12 catalytic domain preincubated f... 21820216
Carbonic anhydrase 2 Ki = 50.5 nM 7.3 Inhibition of human cloned CA2 after 15 mins by stopped-flow CO2 hydration assay 20554082
Carbonic anhydrase 2 Ki = 50.5 nM 7.3 Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stop... 21820216
Carbonic anhydrase 14 Ki = 93.8 nM 7.03 Inhibition of human cloned full length carbonic anhydrase 14 preincubated for 15... 21820216
Carbonic anhydrase 1 Ki = 7130.0 nM 5.15 Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay 20554082
Carbonic anhydrase 1 Ki = 7130.0 nM 5.15 Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stop... 21820216

Literature References

PubMed DOI Target Context # Activities
20554082 10.1016/j.ejmech.2010.05.011 Carbonic anhydrase 9 1
20554082 10.1016/j.ejmech.2010.05.011 Carbonic anhydrase 2 1
20554082 10.1016/j.ejmech.2010.05.011 Carbonic anhydrase 1 1
20554082 10.1016/j.ejmech.2010.05.011 Carbonic anhydrase 12 1
21820216 10.1016/j.ejmech.2011.07.011 Carbonic anhydrase 12 1
21820216 10.1016/j.ejmech.2011.07.011 Carbonic anhydrase 9 1
21820216 10.1016/j.ejmech.2011.07.011 Carbonic anhydrase 2 1
21820216 10.1016/j.ejmech.2011.07.011 Carbonic anhydrase 1 1
21820216 10.1016/j.ejmech.2011.07.011 Carbonic anhydrase 14 1

Data from ChEMBL 36 via Core Engine