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Compound Detail

CHEMBL206657

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CC(C)(C)c1ccc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206657
Phase Preclinical
Structure Type MOL
InChI Key XEKJJHXPOFNLDM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
1.74
ALogP
6
HBA
2
HBD
115.0
PSA (Ų)
0.83
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 C13H16N4O3S2
MW 340.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -2.09

Activity Summary

Ki 3 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase
CHEMBL4211
 Ki 7.89 7.89 13.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.75 7.75 18.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.27 6.27 541.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase Ki = 13.0 nM 7.89 Inhibition of Helicobacter pylori recombinant carbonic anhydrase by stopped-flow... 16539401
Carbonic anhydrase 2 Ki = 18.0 nM 7.75 Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase... 16539401
Carbonic anhydrase 1 Ki = 541.0 nM 6.27 Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase... 16539401

Literature References

PubMed DOI Target Context # Activities
17482815 10.1016/j.bmcl.2007.04.063 Unchecked 2
16539401 10.1021/jm0512600 Carbonic anhydrase 1 1
16539401 10.1021/jm0512600 Carbonic anhydrase 2 1
16539401 10.1021/jm0512600 Carbonic anhydrase 1
16539401 10.1021/jm0512600 Unchecked 1
17482815 10.1016/j.bmcl.2007.04.063 Carbonic anhydrase 1 1
17482815 10.1016/j.bmcl.2007.04.063 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine