Detailed information for compound 1771236

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 309.753 | Formula: C16H12ClN5
  • H donors: 1 H acceptors: 1 LogP: 5.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [N-]=[N+]=NCc1ccccc1Nc1ccnc2c1ccc(c2)Cl
  • InChi: 1S/C16H12ClN5/c17-12-5-6-13-15(7-8-19-16(13)9-12)21-14-4-2-1-3-11(14)10-20-22-18/h1-9H,10H2,(H,19,21)
  • InChiKey: ISLCFRUWEQKZAK-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
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.145255 0.446445 0.446445
Brugia malayi Hemopexin family protein 0.00386974 0.0105962 0.0237346
Brugia malayi Matrixin family protein 0.00272918 0.00708023 0.0158591
Mycobacterium ulcerans thymidylate synthase 0.0523006 0.159894 1
Onchocerca volvulus 0.00272918 0.00708023 0.0442808
Schistosoma mansoni tyrosine kinase 0.00683991 0.0197524 0.0442437
Loa Loa (eye worm) hypothetical protein 0.00272918 0.00708023 0.0158591
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.00332401 0.00891389 0.0199664
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.145255 0.446445 1
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.324824 1 1
Onchocerca volvulus 0.0523006 0.159894 1
Schistosoma mansoni hypothetical protein 0.145255 0.446445 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0523006 0.159894 0.5
Brugia malayi hypothetical protein 0.0248809 0.0753672 0.168816
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.145255 0.446445 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0523006 0.159894 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.00992293 0.0292563 0.0292563
Loa Loa (eye worm) matrixin family protein 0.00605319 0.0173271 0.0388113
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.00272918 0.00708023 0.0158591
Loa Loa (eye worm) hypothetical protein 0.145255 0.446445 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.00605319 0.0173271 0.108366
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0523006 0.159894 0.5
Schistosoma mansoni hypothetical protein 0.145255 0.446445 1
Loa Loa (eye worm) thymidylate synthase 0.0523006 0.159894 0.358149
Brugia malayi Matrixin family protein 0.00659892 0.0190095 0.0425796
Schistosoma mansoni hypothetical protein 0.145255 0.446445 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0523006 0.159894 0.358149
Echinococcus multilocularis thymidylate synthase 0.0523006 0.159894 0.159894
Brugia malayi thymidylate synthase 0.0523006 0.159894 0.358149
Loa Loa (eye worm) hypothetical protein 0.00332401 0.00891389 0.0199664
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.00696311 0.0201322 0.0201322
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0523006 0.159894 1
Brugia malayi Matrixin family protein 0.00272918 0.00708023 0.0158591
Loa Loa (eye worm) hypothetical protein 0.00272918 0.00708023 0.0158591
Echinococcus granulosus thymidylate synthase 0.0523006 0.159894 0.159894
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0523006 0.159894 1
Brugia malayi Matrixin family protein 0.00272918 0.00708023 0.0158591
Onchocerca volvulus Matrilysin homolog 0.00272918 0.00708023 0.0442808
Schistosoma mansoni apoptosis regulator bax 0.145255 0.446445 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.00185195 0.00437598 0.00980183
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.00992293 0.0292563 0.0292563
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.145255 0.446445 0.446445
Loa Loa (eye worm) matrix metalloproteinase 0.00272918 0.00708023 0.0158591
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.324824 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0523006 0.159894 0.5
Onchocerca volvulus Matrilysin homolog 0.00605319 0.0173271 0.108366
Brugia malayi Matrixin family protein 0.00272918 0.00708023 0.0158591
Mycobacterium tuberculosis Hypothetical protein 0.0248809 0.0753672 0.440146
Loa Loa (eye worm) hypothetical protein 0.00272918 0.00708023 0.0158591
Loa Loa (eye worm) matrixin family protein 0.00659892 0.0190095 0.0425796
Echinococcus granulosus tyrosine protein kinase Btk29A 0.00696311 0.0201322 0.0201322
Onchocerca volvulus 0.00386974 0.0105962 0.0662703
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0523006 0.159894 1
Trichomonas vaginalis conserved hypothetical protein 0.0248809 0.0753672 0.5
Schistosoma mansoni hypothetical protein 0.00386974 0.0105962 0.0237346
Loa Loa (eye worm) apoptosis regulator protein 0.145255 0.446445 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0523006 0.159894 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) Antiplasmodial activity against erythrocytic stage of multidrug-resistant Plasmodium falciparum Thailand K1 infected in human A positive RBC after 48 hrs by [3H]hypoxanthine incorporation assay ChEMBL. 24900723
IC50 (functional) = 0.22 uM Antiplasmodial activity against erythrocytic stage of chloroquine-resistant Plasmodium falciparum IndoChina W2 infected in human A positive RBC after 48 hrs by [3H]hypoxanthine incorporation assay ChEMBL. 24900723

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 24900723

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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