Detailed information for compound 1592930

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.752 | Formula: C16H12ClN5O2
  • H donors: 0 H acceptors: 2 LogP: 5.04 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [N-]=[N+]=Nc1nc(nc2c1cc(OC)c(c2)OC)c1cccc(c1)Cl
  • InChi: 1S/C16H12ClN5O2/c1-23-13-7-11-12(8-14(13)24-2)19-15(20-16(11)21-22-18)9-4-3-5-10(17)6-9/h3-8H,1-2H3
  • InChiKey: UAOOQQBDJKETCI-UHFFFAOYSA-N  

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 0.0541 0.3864 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.016 0.0809 0.5
Leishmania major carbonic anhydrase family protein, putative 0.0541 0.3864 1
Onchocerca volvulus 0.0219 0.1278 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.016 0.0809 1
Toxoplasma gondii hypothetical protein 0.006 0 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.016 0.0809 1
Trichomonas vaginalis conserved hypothetical protein 0.1307 1 0.5
Echinococcus multilocularis carbonic anhydrase II 0.016 0.0809 1
Plasmodium falciparum carbonic anhydrase 0.006 0 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1043 0.7882 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.016 0.0809 0.2093
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.016 0.0809 0.2093
Brugia malayi Putative carbonic anhydrase 5 precursor 0.016 0.0809 1
Trichomonas vaginalis conserved hypothetical protein 0.1307 1 0.5
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0517 0.3668 0.3344
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0541 0.3864 1
Entamoeba histolytica carbonic anhydrase, putative 0.0541 0.3864 0.5
Echinococcus granulosus carbonic anhydrase II 0.016 0.0809 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0277 0.1746 0.031
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.016 0.0809 1
Onchocerca volvulus Putative sulfate transporter 0.0219 0.1278 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.016 0.0809 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.016 0.0809 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 35 % Cytotoxicity against human HEY cells at 10 uM after 72 hrs by MTT assay ChEMBL. 22209417
Activity (functional) = 45 % Cytotoxicity against p53-deficient human HCT116 cells at 10 uM after 72 hrs by MTT assay ChEMBL. 22209417
Activity (functional) = 56 % Cytotoxicity against p53-positive human HCT116 cells at 10 uM after 72 hrs by MTT assay ChEMBL. 22209417
IC50 (functional) = 10 uM Cytotoxicity against p53-positive human HCT116 cells after 72 hrs by MTT assay ChEMBL. 22209417
IC50 (functional) = 10 uM Cytotoxicity against p53-deficient human HCT116 cells after 72 hrs by MTT assay ChEMBL. 22209417

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22209417

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

No literature references available for this target.

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