Detailed information for compound 624401

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.522 | Formula: C25H20FN5O2S
  • H donors: 2 H acceptors: 3 LogP: 4.51 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)n1c(SCC(=O)Nc2cccc(c2)F)nnc1c1c[nH]c2c1cccc2
  • InChi: 1S/C25H20FN5O2S/c1-33-19-11-9-18(10-12-19)31-24(21-14-27-22-8-3-2-7-20(21)22)29-30-25(31)34-15-23(32)28-17-6-4-5-16(26)13-17/h2-14,27H,15H2,1H3,(H,28,32)
  • InChiKey: YOKYREQVPKXPRJ-UHFFFAOYSA-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
Brugia malayi Trypsin family protein 0.0094 0.119 0.4711
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0066 0.078 0.2918
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0475 0.0466
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0212 0.0769
Mycobacterium ulcerans hypothetical protein 0.0038 0.0359 0.2054
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0113 0.1471 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0066 0.078 0.0771
Echinococcus multilocularis musashi 0.0028 0.0212 0.0212
Echinococcus multilocularis geminin 0.0346 0.4894 0.4894
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.1687 0.6746
Schistosoma mansoni lamin 0.0028 0.0212 0.0203
Echinococcus granulosus lamin dm0 0.0028 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0066 0.078 0.3119
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0183 0.2501 0.2493
Treponema pallidum hypothetical protein 0.0038 0.0359 1
Toxoplasma gondii CAAX amino terminal protease family protein 0.0038 0.0359 0.2774
Giardia lamblia Hypothetical protein 0.0183 0.2501 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0212 0.085
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0113 0.1471 0.1471
Schistosoma mansoni hypothetical protein 0.0346 0.4894 0.4889
Loa Loa (eye worm) hypothetical protein 0.0094 0.119 0.4757
Toxoplasma gondii hypothetical protein 0.0038 0.0359 0.2774
Echinococcus multilocularis Glycoside hydrolase, family 27 0.01 0.1269 0.1269
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0183 0.2501 1
Entamoeba histolytica CAAX amino terminal protease family 0.0038 0.0359 0.1184
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0475 0.0475
Schistosoma mansoni lamin 0.0028 0.0212 0.0203
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0475 0.0466
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0094 0.119 0.1181
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0106 0.1359 0.5434
Chlamydia trachomatis hypothetical protein 0.0038 0.0359 0.5
Brugia malayi MH2 domain containing protein 0.0128 0.1687 0.6717
Echinococcus multilocularis neuropeptide s receptor 0.0463 0.6612 0.6612
Mycobacterium tuberculosis Conserved hypothetical protein 0.0038 0.0359 0.2054
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0113 0.1471 0.1463
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0738 0.0738
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0475 0.0475
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.01 0.1269 0.1269
Brugia malayi TAR-binding protein 0.0064 0.0738 0.2889
Schistosoma mansoni intermediate filament proteins 0.0028 0.0212 0.0203
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0038 0.0359 0.2054
Entamoeba histolytica CAAX amino terminal protease family 0.0038 0.0359 0.1184
Echinococcus granulosus neuropeptide receptor A26 0.0463 0.6612 0.6612
Toxoplasma gondii melibiase subfamily protein 0.01 0.1269 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0094 0.119 0.1181
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0113 0.1471 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0205 0.0819
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0183 0.2501 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.2501 1
Echinococcus granulosus geminin 0.0346 0.4894 0.4894
Echinococcus multilocularis lamin dm0 0.0028 0.0212 0.0212
Onchocerca volvulus 0.0088 0.1099 0.9074
Schistosoma mansoni ap endonuclease 0.0018 0.0071 0.0062
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0475 0.0475
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0022 0.0087
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0738 0.0729
Echinococcus multilocularis neuropeptide receptor A26 0.0463 0.6612 0.6612
Schistosoma mansoni microtubule-associated protein tau 0.0693 1 1
Brugia malayi Melibiase family protein 0.0066 0.078 0.3059
Schistosoma mansoni hypothetical protein 0.0346 0.4894 0.4889
Loa Loa (eye worm) RNA binding protein 0.0064 0.0738 0.2951
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0113 0.1471 0.5847
Plasmodium vivax protease, putative 0.0038 0.0359 1
Echinococcus granulosus CAAX prenyl protease 2 0.0183 0.2501 0.2501
Mycobacterium ulcerans integral membrane protein 0.0038 0.0359 0.2054
Mycobacterium ulcerans hypothetical protein 0.0038 0.0359 0.2054
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0212 0.085
Echinococcus granulosus lamin 0.0028 0.0212 0.0212
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.1687 0.6746
Echinococcus granulosus intermediate filament protein 0.0028 0.0212 0.0212
Entamoeba histolytica CAAX prenyl protease family 0.0183 0.2501 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0113 0.1471 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0475 0.0466
Toxoplasma gondii exonuclease III APE 0.0018 0.0071 0.049
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0475 0.0475
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0475 0.183
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0738 0.2951
Brugia malayi intermediate filament protein 0.0028 0.0212 0.0769
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0475 0.1901
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.1269 0.126
Plasmodium falciparum protease, putative 0.0038 0.0359 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0071 0.0285
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0113 0.1471 0.1471
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0071 0.0199
Schistosoma mansoni ap endonuclease 0.0018 0.0071 0.0062
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0183 0.2501 1
Trypanosoma brucei CAAX amino terminal protease, putative 0.0183 0.2501 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.1269 0.126
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0113 0.1471 0.5763
Toxoplasma gondii hypothetical protein 0.0038 0.0359 0.2774
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0738 0.0729
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0066 0.078 0.0771
Mycobacterium tuberculosis Probable integral membrane protein 0.0038 0.0359 0.2054
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.1269 0.126
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0071 0.0071
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.1269 0.126
Echinococcus multilocularis microtubule associated protein 2 0.0693 1 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0738 0.2951
Brugia malayi CAAX amino terminal protease family protein 0.0183 0.2501 1
Onchocerca volvulus 0.0094 0.119 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0212 0.085
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0183 0.2501 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0183 0.2501 0.2493
Loa Loa (eye worm) hypothetical protein 0.0094 0.119 0.4757
Brugia malayi RNA binding protein 0.0064 0.0738 0.2889
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0738 0.2889
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0071 0.5
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.01 0.1269 0.1269
Echinococcus multilocularis lamin 0.0028 0.0212 0.0212
Echinococcus granulosus tar DNA binding protein 0.0064 0.0738 0.0738
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0738 0.0729
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0738 0.0729
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0738 0.0729
Echinococcus multilocularis CAAX prenyl protease 2 0.0183 0.2501 0.2501
Echinococcus granulosus neuropeptide s receptor 0.0463 0.6612 0.6612
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0038 0.0359 0.2054
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0071 0.0071

Activities

No activities found for this compound.

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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