Detailed information for compound 316105

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.974 | Formula: C15H25ClN5O3S2-
  • H donors: 3 H acceptors: 2 LogP: 0.99 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: S/C(=N\CCc1ccc(cc1)S(=O)(=O)N)/NNCCN1CCOCC1.[Cl-]
  • InChi: 1S/C15H25N5O3S2.ClH/c16-25(21,22)14-3-1-13(2-4-14)5-6-17-15(24)19-18-7-8-20-9-11-23-12-10-20;/h1-4,18H,5-12H2,(H2,16,21,22)(H2,17,19,24);1H/p-1
  • InChiKey: QTRAKZQKGFRFDN-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.1174 0.1906
Toxoplasma gondii hypothetical protein 0.0101 0 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.1019 0.9493 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0648 0.5653 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0214 0.1174 0.1906
Loa Loa (eye worm) hypothetical protein 0.0976 0.904 0.9523
Brugia malayi nuclear hormone receptor 0.1019 0.9493 1
Schistosoma mansoni retinoic acid receptor RXR 0.0697 0.616 1
Echinococcus granulosus carbonic anhydrase II 0.0214 0.1174 0.1906
Trypanosoma brucei carbonic anhydrase-like protein 0.0214 0.1174 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0214 0.1174 0.1237
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.1174 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0214 0.1174 0.2077
Plasmodium falciparum carbonic anhydrase 0.0101 0 0.5
Leishmania major carbonic anhydrase-like protein 0.0214 0.1174 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0214 0.1174 0.1237
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0214 0.1174 0.1237
Loa Loa (eye worm) carbonic anhydrase 3 0.0214 0.1174 0.1237
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0697 0.616 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0214 0.1174 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 0 mmHg Tested for the fall of intraocular pressure of glaucomatous rabbits, after treatment with one drop (50 uL) 2% solution of the compound at a pH 6.5, directly into the eye after 0 minutes of administration ChEMBL. 16039853
Activity (functional) = 5.9 mmHg Tested for the fall of intraocular pressure of glaucomatous rabbits, after treatment with one drop (50 uL) 2% solution of the compound at a pH 6.5, directly into the eye after 90 minutes of administration ChEMBL. 16039853
Activity (functional) = 6.5 mmHg Tested for the fall of intraocular pressure of glaucomatous rabbits, after treatment with one drop (50 uL) 2% solution of the compound at a pH 6.5, directly into the eye after 30 minutes of administration ChEMBL. 16039853
Activity (functional) = 6.9 mmHg Tested for the fall of intraocular pressure of glaucomatous rabbits, after treatment with one drop (50 uL) 2% solution of the compound at a pH 6.5, directly into the eye after 60 minutes of administration ChEMBL. 16039853
Ki (binding) = 1.7 nM Inhibitory activity against catalytic domain of human carbonic anhydrase XII ChEMBL. 16039853
Ki (binding) = 9 nM Inhibitory activity against human carbonic anhydrase II ChEMBL. 16039853
Ki (binding) = 54 nM Inhibitory activity against human carbonic anhydrase I ChEMBL. 16039853

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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