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Compound Detail

CHEMBL269628

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Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269628
Phase Preclinical
Structure Type MOL
InChI Key DNBXGTICJYDFDT-UHFFFAOYSA-N
5
Targets
26
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

320.2
MW (Da)
-0.13
ALogP
5
HBA
3
HBD
146.3
PSA (Ų)
0.65
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 C6H7Cl2N3O4S2
MW 320.18
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.75

Activity Summary

Ki 26 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.55 7.5 28.0 7
Unchecked
CHEMBL612545
 Ki 7.21 6.795 61.2 2
Carbonic anhydrase 4
CHEMBL281
 Ki 6.76 6.76 175.0 5
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.76 6.76 175.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.24 5.2143 5800.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 28.0 nM 7.55 Inhibitory activity against human carbonic anhydrase II (CA2) 10649985
Carbonic anhydrase 2 Ki = 28.0 nM 7.55 Inhibition of human carbonic anhydrase II (hCA II) 10843231
Carbonic anhydrase 2 Ki = 28.0 nM 7.55 Inhibitory activity against human recombinant carbonic anhydrase II 10411484
Carbonic anhydrase 2 Ki = 28.0 nM 7.55 Inhibitory activity against Human carbonic anhydrase II 11906288
Carbonic anhydrase 2 Ki = 28.0 nM 7.55 Inhibitory activity against human recombinant carbonic anhydrase II (CA2) 10479300
Carbonic anhydrase 2 Ki = 28.0 nM 7.55 Inhibition of cloned isozyme, human carbonic anhydrase II 11229775
Unchecked Ki = 61.2 nM 7.21 Inhibition of Sulfurihydrogenibium yellowstonense YO3AOP1 recombinant carbonic a... 22883029
Carbonic anhydrase 2 Ki = 63.0 nM 7.2 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 22883029
Carbonic anhydrase 4 Ki = 175.0 nM 6.76 Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV... 10411484
Carbonic anhydrase 4 Ki = 175.0 nM 6.76 Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... 10479300
Carbonic anhydrase 4 Ki = 175.0 nM 6.76 Inhibitory activity against bovine carbonic anhydrase IV 11906288
Carbonic anhydrase 4 Ki = 175.0 nM 6.76 Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes 10843231
Carbonic anhydrase 4 Ki = 175.0 nM 6.76 Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... 10649985
Carbonic anhydrase 4 Ki = 175.0 nM 6.76 Inhibition of cloned isozyme, human carbonic anhydrase IV 11229775
Unchecked Ki = 412.0 nM 6.38 Inhibition of Helicobacter pylori recombinant alpha carbonic anhydrase preincuba... 22883029
Carbonic anhydrase 1 Ki = 5800.0 nM 5.24 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... 22883029
Carbonic anhydrase 1 Ki = 6100.0 nM 5.21 Inhibition of cloned isozyme, human carbonic anhydrase I 11229775
Carbonic anhydrase 1 Ki = 6100.0 nM 5.21 Inhibitory activity against human carbonic anhydrase I (CA1) 10649985
Carbonic anhydrase 1 Ki = 6100.0 nM 5.21 Inhibition of human carbonic anhydrase I (CAI) 10843231
Carbonic anhydrase 1 Ki = 6100.0 nM 5.21 Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cy... 10411484

Literature References

PubMed DOI Target Context # Activities
22883029 10.1016/j.bmc.2012.07.024 Unchecked 2
10411484 10.1021/jm9900523 Carbonic anhydrase 2 1
22883029 10.1016/j.bmc.2012.07.024 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
11906288 10.1021/jm0108202 Carbonic anhydrase 2 1
11906288 10.1021/jm0108202 Carbonic anhydrase 1 1
10411484 10.1021/jm9900523 Carbonic anhydrase 4 1
11229775 10.1016/s0960-894x(00)00722-8 Carbonic anhydrase 1 1
10411484 10.1021/jm9900523 Carbonic anhydrase 1 1
10843231 10.1016/s0960-894x(00)00178-5 Carbonic anhydrase 4 1
10843231 10.1016/s0960-894x(00)00178-5 Carbonic anhydrase 2 1
10843231 10.1016/s0960-894x(00)00178-5 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