Detailed information for compound 1716417

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.367 | Formula: C19H12FNO3S
  • H donors: 1 H acceptors: 3 LogP: 4.06 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC(=O)/C(=C/c2ccc(cc2)/C=C/C(=O)c2cccc(c2)F)/S1
  • InChi: 1S/C19H12FNO3S/c20-15-3-1-2-14(11-15)16(22)9-8-12-4-6-13(7-5-12)10-17-18(23)21-19(24)25-17/h1-11H,(H,21,23,24)/b9-8+,17-10-
  • InChiKey: PSGULXDJLJDOOM-OAXSMGAZSA-N  


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
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0099 0.4935 0.5
Mycobacterium ulcerans hypothetical protein 0.002 0.0202 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.2216 0.449
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0065 0.2857 0.2857
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0315 0.0637
Brugia malayi Bromodomain containing protein 0.0081 0.3853 0.7807
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0099 0.4935 0.4935
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.131 0.131
Echinococcus multilocularis zinc finger protein 0.0021 0.0246 0.0246
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.119 0.241
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0099 0.4935 0.4935
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0099 0.4935 1
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0099 0.4935 1
Plasmodium falciparum protease, putative 0.002 0.0202 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0082 0.0082
Mycobacterium ulcerans hypothetical protein 0.002 0.0202 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 0.3574 0.7243
Chlamydia trachomatis hypothetical protein 0.002 0.0202 0.5
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0439 0.0439
Echinococcus granulosus histone lysine methyltransferase setb 0.0018 0.0082 0.0082
Echinococcus granulosus methyl CpG binding domain protein 2 0.0018 0.0082 0.0082
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0.0202 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.131 0.131
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0065 0.2857 0.2857
Mycobacterium tuberculosis Probable integral membrane protein 0.002 0.0202 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1469 0.2976
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.002 0.0202 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0439 0.0439
Toxoplasma gondii CAAX amino terminal protease family protein 0.002 0.0202 1
Schistosoma mansoni hypothetical protein 0.0184 1 1
Toxoplasma gondii hypothetical protein 0.002 0.0202 1
Plasmodium vivax protease, putative 0.002 0.0202 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.2216 0.449
Loa Loa (eye worm) hypothetical protein 0.0018 0.0082 0.0165
Loa Loa (eye worm) hypothetical protein 0.0046 0.1747 0.354
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0082 0.0082
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.2216 0.449
Entamoeba histolytica CAAX prenyl protease family 0.0099 0.4935 1
Echinococcus multilocularis CAAX prenyl protease 2 0.0099 0.4935 0.4935
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0018 0.0082 0.0082
Brugia malayi CAAX amino terminal protease family protein 0.0099 0.4935 1
Schistosoma mansoni bromodomain containing protein 0.0069 0.309 0.309
Brugia malayi Bromodomain containing protein 0.0042 0.1464 0.2967
Schistosoma mansoni zinc finger protein 0.0021 0.0246 0.0246
Brugia malayi PHD-finger family protein 0.0027 0.0593 0.1202
Schistosoma mansoni hypothetical protein 0.0022 0.0315 0.0315
Loa Loa (eye worm) hypothetical protein 0.0054 0.2216 0.449
Loa Loa (eye worm) hypothetical protein 0.0044 0.1623 0.3289
Echinococcus granulosus CAAX prenyl protease 2 0.0099 0.4935 0.4935
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0099 0.4935 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.4935 1
Schistosoma mansoni hypothetical protein 0.0037 0.119 0.119
Schistosoma mansoni hypothetical protein 0.0184 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0082 0.0082
Treponema pallidum hypothetical protein 0.002 0.0202 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0082 0.0082
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0018 0.0082 0.0082
Giardia lamblia Hypothetical protein 0.0099 0.4935 0.5
Echinococcus multilocularis geminin 0.0184 1 1
Trypanosoma brucei CAAX amino terminal protease, putative 0.0099 0.4935 1
Mycobacterium ulcerans integral membrane protein 0.002 0.0202 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0439 0.0439
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0122 0.0246
Toxoplasma gondii hypothetical protein 0.002 0.0202 1
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.002 0.0202 1
Echinococcus granulosus zinc finger protein 0.0021 0.0246 0.0246
Loa Loa (eye worm) hypothetical protein 0.0037 0.119 0.241

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 32 ug ml-1 Antibacterial activity against Escherichia coli NCIM 2065 after 24 hrs by NCCLS agar well diffusion method ChEMBL. 22981328
MIC (functional) = 64 ug ml-1 Antifungal activity against Candida albicans NCIM 3102 after 48 hrs by NCCLS agar well diffusion method ChEMBL. 22981328
MTD (ADMET) = 2000 mg kg-1 Toxicity in mouse assessed as changes in vital functions ChEMBL. 22981328

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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