Detailed information for compound 1072192

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.371 | Formula: C16H13N5O4S
  • H donors: 1 H acceptors: 4 LogP: 2.4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N1N=C(CC1OC1=CC=C1)Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]
  • InChi: 1S/C16H13N5O4S/c1-9(22)20-15(25-11-3-2-4-11)8-14(19-20)18-16-17-12-6-5-10(21(23)24)7-13(12)26-16/h2-7,15H,8H2,1H3,(H,17,18,19)
  • InChiKey: BFQWDYNHKOTLDK-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
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.1712 0.2714
Echinococcus granulosus zinc finger protein 0.0022 0.0248 0.0191
Onchocerca volvulus Huntingtin homolog 0.0136 0.8051 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0471 0.1043
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.3263 0.3223
Trypanosoma brucei PAB1-binding protein , putative 0.0028 0.0671 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.1838 0.179
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.1712 0.2714
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.1477 0.1427
Brugia malayi PHD-finger family protein 0.0027 0.0649 0.0649
Echinococcus multilocularis chromobox protein 1 0.0077 0.4012 0.3976
Schistosoma mansoni zinc finger protein 0.0022 0.0248 0.0479
Echinococcus multilocularis zinc finger protein 0.0022 0.0248 0.0191
Loa Loa (eye worm) hypothetical protein 0.0028 0.0671 0.0616
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.1934 0.1229
Schistosoma mansoni chromobox protein 0.0077 0.4012 1
Loa Loa (eye worm) heterochromatin protein 1 0.0077 0.4012 0.3976
Leishmania major hypothetical protein, conserved 0.0028 0.0671 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 0.4091 0.4056
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0328 0.0271
Trichomonas vaginalis chromobox protein, putative 0.0046 0.1934 0.3419
Loa Loa (eye worm) hypothetical protein 0.0034 0.1078 0.1025
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.1712 0.0909
Brugia malayi hypothetical protein 0.0136 0.8051 0.8051
Schistosoma mansoni hypothetical protein 0.0023 0.0328 0.068
Brugia malayi chromobox protein homolog 3 0.0043 0.1712 0.1712
Loa Loa (eye worm) hypothetical protein 0.0047 0.1981 0.1934
Trichomonas vaginalis chromobox protein, putative 0.0077 0.4012 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1712 0.1663
Brugia malayi Bromodomain containing protein 0.0042 0.1655 0.1655
Onchocerca volvulus Huntingtin homolog 0.0136 0.8051 1
Trichomonas vaginalis chromobox protein, putative 0.0077 0.4012 1
Brugia malayi Bromodomain containing protein 0.0082 0.4412 0.4412
Loa Loa (eye worm) hypothetical protein 0.0136 0.8051 0.8039
Schistosoma mansoni bromodomain containing protein 0.007 0.3532 0.8785
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0105 0.0046
Loa Loa (eye worm) hypothetical protein 0.0136 0.8051 0.8039
Trichomonas vaginalis chromobox protein, putative 0.0046 0.1934 0.3419
Loa Loa (eye worm) hypothetical protein 0.0042 0.166 0.1611
Brugia malayi hypothetical protein 0.0028 0.0671 0.0671
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0471 0.0415
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0.0671 0.5
Echinococcus granulosus chromobox protein 1 0.0077 0.4012 0.3976
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0671 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0028 0.0671 0.5
Brugia malayi Heterochromatin protein 1 0.0077 0.4012 0.4012
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.1477 0.1427
Schistosoma mansoni chromobox protein 0.0077 0.4012 1
Echinococcus multilocularis chromobox protein 1 0.0077 0.4012 0.3976
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0671 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.3263 0.3223
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0.0671 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0471 0.0415
Trypanosoma cruzi PAB1-binding protein , putative 0.0028 0.0671 0.5
Echinococcus granulosus chromobox protein 1 0.0077 0.4012 0.3976

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 274 umol/Kg Anticonvulsant activity in ip dosed albino mouse assessed as absence of hind limb tonic extension after 0.5 hrs by MES test ChEMBL. 19853976
TD50 (ADMET) = 355 umol/Kg Neurotoxicity in ip dosed albino mouse during 1 min by rotarod test ChEMBL. 19853976

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

No literature references available for this target.

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