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Compound Detail

CHEMBL287117

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NS(=O)(=O)c1nc2ccc(OCCO)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL287117
Phase Preclinical
Structure Type MOL
InChI Key XIFUCWWEBDMYEV-UHFFFAOYSA-N
5
Targets
22
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

274.3
MW (Da)
0.31
ALogP
6
HBA
2
HBD
102.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H10N2O4S2
MW 274.32
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.54

Activity Summary

Ki 22 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.15 7.9383 7.0 6
Carbonic anhydrase 4
CHEMBL281
 Ki 7.82 7.82 15.0 4
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.82 7.82 15.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.3 6.8567 50.0 6
Unchecked
CHEMBL612545
 Ki 7.14 6.56 72.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 7.0 nM 8.15 Inhibitory activity against human carbonic anhydrase II (CA2) 10649985
Carbonic anhydrase 2 Ki = 7.0 nM 8.15 Inhibitory activity against human recombinant carbonic anhydrase II 10411484
Carbonic anhydrase 2 Ki = 7.0 nM 8.15 Inhibitory activity against human recombinant carbonic anhydrase II (CA2) 10479300
Carbonic anhydrase 2 Ki = 7.0 nM 8.15 Inhibitory activity against Human carbonic anhydrase II 11906288
Carbonic anhydrase 2 Ki = 7.0 nM 8.15 Inhibition of cloned isozyme, human carbonic anhydrase II 11229775
Carbonic anhydrase 4 Ki = 15.0 nM 7.82 Inhibitory activity against bovine carbonic anhydrase IV 11906288
Carbonic anhydrase 4 Ki = 15.0 nM 7.82 Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... 10479300
Carbonic anhydrase 4 Ki = 15.0 nM 7.82 Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV... 10411484
Carbonic anhydrase 4 Ki = 15.0 nM 7.82 Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... 10649985
Carbonic anhydrase 4 Ki = 15.0 nM 7.82 Inhibition of cloned isozyme, human carbonic anhydrase IV 11229775
Carbonic anhydrase 1 Ki = 50.0 nM 7.3 Inhibition of cloned isozyme, human carbonic anhydrase I 11229775
Carbonic anhydrase 1 Ki = 50.0 nM 7.3 Inhibitory activity against human carbonic anhydrase I (CA1) 10649985
Carbonic anhydrase 1 Ki = 50.0 nM 7.3 Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cy... 10411484
Carbonic anhydrase 1 Ki = 50.0 nM 7.3 Inhibitory activity against human recombinant carbonic anhydrase I (CA1) 10479300
Carbonic anhydrase 1 Ki = 50.0 nM 7.3 Inhibitory activity against Human carbonic anhydrase I 11906288
Unchecked Ki = 72.4 nM 7.14 Inhibition of Sulfurihydrogenibium yellowstonense YO3AOP1 recombinant carbonic a... 22883029
Carbonic anhydrase 2 Ki = 133.0 nM 6.88 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 22883029
Unchecked Ki = 1052.0 nM 5.98 Inhibition of Helicobacter pylori recombinant alpha carbonic anhydrase preincuba... 22883029
Carbonic anhydrase 1 Ki = 23000.0 nM 4.64 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
10479300 10.1021/jm9901879 Carbonic anhydrase 2 1
22883029 10.1016/j.bmc.2012.07.024 Carbonic anhydrase 2 1
22883029 10.1016/j.bmc.2012.07.024 Carbonic anhydrase 1 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
11906288 10.1021/jm0108202 Carbonic anhydrase 4 1
11906288 10.1021/jm0108202 Carbonic anhydrase 2 1
11906288 10.1021/jm0108202 Carbonic anhydrase 1 1
10479300 10.1021/jm9901879 Carbonic anhydrase 4 1
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 1 1
10479300 10.1021/jm9901879 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