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Compound Detail

CHEMBL23579

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CC(C)(C)C(=O)Nc1nnc(S(N)(=O)=O)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL23579
Phase Preclinical
Structure Type MOL
InChI Key FNKGYWFCFILCJW-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
0.17
ALogP
6
HBA
2
HBD
115.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H12N4O3S2
MW 264.33
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -2.19

Activity Summary

Ki 11 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 4
CHEMBL3729
 Ki 9.37 9.37 0.4 1
Carbonic anhydrase 2
CHEMBL205
 Ki 9.18 8.41 0.7 3
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.09 8.09 8.2 1
Carbonic anhydrase 4
CHEMBL281
 Ki 7.34 7.035 46.0 2
Unchecked
CHEMBL612545
 Ki 7.27 7.27 54.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.2 6.7833 63.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 4 Ki = 0.43 nM 9.37 Inhibition of recombinant human CA4 expressed in Escherichia coli BL21 preincuba... 33085484
Carbonic anhydrase 2 Ki = 0.66 nM 9.18 Inhibition of recombinant human CA2 expressed in Escherichia coli BL21 preincuba... 33085484
Carbonic anhydrase 9 Ki = 8.2 nM 8.09 Inhibition of recombinant human CA9 expressed in Escherichia coli BL21 preincuba... 33085484
Carbonic anhydrase 2 Ki = 9.0 nM 8.05 Inhibitory effect on human Carbonic anhydrase II 11784136
Carbonic anhydrase 2 Ki = 10.0 nM 8.0 Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C 14971907
Carbonic anhydrase 4 Ki = 46.0 nM 7.34 Inhibitory effect on bovine Carbonic anhydrase IV 11784136
Unchecked Ki = 54.0 nM 7.27 Inhibition of murine mitochondrial isozyme Carbonic anhydrase V at 20 degrees C 14971907
Carbonic anhydrase 1 Ki = 63.4 nM 7.2 Inhibition of recombinant human CA1 expressed in Escherichia coli BL21 preincuba... 33085484
Carbonic anhydrase 1 Ki = 110.0 nM 6.96 Inhibitory effect on human carbonic anhydrase I 11784136
Carbonic anhydrase 4 Ki = 185.0 nM 6.73 Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from ... 14971907
Carbonic anhydrase 1 Ki = 645.0 nM 6.19 Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I 14971907

Literature References

PubMed DOI Target Context # Activities
32787141 10.1021/acs.jmedchem.0c00734 Enterococcus faecium 10
11784136 10.1021/jm0109199 Mus musculus 4
32787141 10.1021/acs.jmedchem.0c00734 Enterococcus faecalis 4
14971907 10.1021/jm031057+ Unchecked 2
32787141 10.1021/acs.jmedchem.0c00734 Caco-2 2
14971907 10.1021/jm031057+ Carbonic anhydrase 1 1
14971907 10.1021/jm031057+ Carbonic anhydrase 2 1
14971907 10.1021/jm031057+ Carbonic anhydrase 4 1
11784136 10.1021/jm0109199 Carbonic anhydrase 1 1
11784136 10.1021/jm0109199 Carbonic anhydrase 2 1
11784136 10.1021/jm0109199 Carbonic anhydrase 4 1
11784136 10.1021/jm0109199 No relevant target 1
33085484 10.1021/acs.jmedchem.0c01390 Carbonic anhydrase 1 1
33085484 10.1021/acs.jmedchem.0c01390 Carbonic anhydrase 2 1
33085484 10.1021/acs.jmedchem.0c01390 Carbonic anhydrase 4 1
33085484 10.1021/acs.jmedchem.0c01390 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine