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Compound Detail

CHEMBL13646

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

Basic Information

ChEMBL ID CHEMBL13646
Phase Preclinical
Structure Type MOL
InChI Key HBVCBMSBBJBRRW-UHFFFAOYSA-N
5
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
-1.53
ALogP
7
HBA
3
HBD
141.1
PSA (Ų)
0.55
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 C5H9N5O3S2
MW 251.29
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -2.27

Activity Summary

Ki 25 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.7 8.5457 2.0 7
Unchecked
CHEMBL612545
 Ki 8.26 7.415 5.5 2
Carbonic anhydrase 1
CHEMBL261
 Ki 8.22 6.6086 6.0 7
Carbonic anhydrase 4
CHEMBL281
 Ki 6.9 6.9 125.0 5
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.9 6.9 125.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 2.0 nM 8.7 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 22883029
Carbonic anhydrase 2 Ki = 3.0 nM 8.52 Inhibition of cloned isozyme, human carbonic anhydrase II 11229775
Carbonic anhydrase 2 Ki = 3.0 nM 8.52 Inhibitory activity against human carbonic anhydrase II (CA2) 10649985
Carbonic anhydrase 2 Ki = 3.0 nM 8.52 Inhibition of human carbonic anhydrase II (hCA II) 10843231
Carbonic anhydrase 2 Ki = 3.0 nM 8.52 Inhibitory activity against human cloned Carbonic anhydrase II (hCA II, cytosoli... 10411484
Carbonic anhydrase 2 Ki = 3.0 nM 8.52 Inhibitory activity against Human carbonic anhydrase II 11906288
Carbonic anhydrase 2 Ki = 3.0 nM 8.52 Inhibitory activity against human recombinant carbonic anhydrase II (CA2) 10479300
Unchecked Ki = 5.5 nM 8.26 Inhibition of Sulfurihydrogenibium yellowstonense YO3AOP1 recombinant carbonic a... 22883029
Carbonic anhydrase 1 Ki = 6.0 nM 8.22 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... 22883029
Carbonic anhydrase 4 Ki = 125.0 nM 6.9 Inhibition of bovine carbonic anhydrase IV from bovine lung microsomes 10843231
Carbonic anhydrase 4 Ki = 125.0 nM 6.9 Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... 10479300
Carbonic anhydrase 4 Ki = 125.0 nM 6.9 Inhibitory activity against bovine carbonic anhydrase IV 11906288
Carbonic anhydrase 4 Ki = 125.0 nM 6.9 Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV... 10411484
Carbonic anhydrase 4 Ki = 125.0 nM 6.9 Inhibitory activity against bovine carbonic anhydrase IV (CA4), isolated from bo... 10649985
Carbonic anhydrase 4 Ki = 125.0 nM 6.9 Inhibition of cloned isozyme, human carbonic anhydrase IV 11229775
Unchecked Ki = 268.0 nM 6.57 Inhibition of Helicobacter pylori recombinant alpha carbonic anhydrase preincuba... 22883029
Carbonic anhydrase 1 Ki = 455.0 nM 6.34 Inhibition of cloned isozyme, human carbonic anhydrase I 11229775
Carbonic anhydrase 1 Ki = 455.0 nM 6.34 Inhibitory activity against human carbonic anhydrase I (CA1) 10649985
Carbonic anhydrase 1 Ki = 455.0 nM 6.34 Inhibition of human carbonic anhydrase I (CAI) 10843231
Carbonic anhydrase 1 Ki = 455.0 nM 6.34 Inhibition of human cloned Carbonic anhydrase I (hCA I,cytosolic form) 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