Detailed information for compound 1967430

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.508 | Formula: C22H23FN4OS
  • H donors: 2 H acceptors: 3 LogP: 3.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@H](Cc1ccc(cc1F)c1cnc(s1)CC)NC(=O)[C@H]1N[C@H]2C[C@@H]1[C@H]1[C@@H]2C1
  • InChi: 1S/C22H23FN4OS/c1-2-20-25-10-19(29-20)12-4-3-11(17(23)6-12)5-13(9-24)26-22(28)21-16-8-18(27-21)15-7-14(15)16/h3-4,6,10,13-16,18,21,27H,2,5,7-8H2,1H3,(H,26,28)/t13-,14+,15-,16+,18-,21-/m0/s1
  • InChiKey: MBNDRKVILGAANK-OAXXGVFQSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cathepsin C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium berghei dipeptidyl aminopeptidase 2 Get druggable targets OG5_130494 All targets in OG5_130494
Theileria parva cathepsin C, putative Get druggable targets OG5_130494 All targets in OG5_130494
Cryptosporidium hominis preprocathepsin c precursor Get druggable targets OG5_130494 All targets in OG5_130494
Theileria parva cathepsin C, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium vivax dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium vivax dipeptidyl aminopeptidase 2, putative Get druggable targets OG5_130494 All targets in OG5_130494
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) Get druggable targets OG5_130494 All targets in OG5_130494
Schistosoma japonicum ko:K01275 cathepsin C [EC3.4.14.1], putative Get druggable targets OG5_130494 All targets in OG5_130494
Schistosoma japonicum Cathepsin C precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium falciparum dipeptidyl aminopeptidase 1 Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium knowlesi dipeptidyl aminopeptidase 2, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium falciparum dipeptidyl aminopeptidase 2 Get druggable targets OG5_130494 All targets in OG5_130494
Babesia bovis preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Giardia lamblia Dipeptidyl-peptidase I precursor Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium yoelii cathepsin c precursor Get druggable targets OG5_130494 All targets in OG5_130494
Cryptosporidium parvum preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium yoelii Homo sapiens P3ECSL-related Get druggable targets OG5_130494 All targets in OG5_130494
Plasmodium knowlesi dipeptidyl aminopeptidase 1, putative Get druggable targets OG5_130494 All targets in OG5_130494
Toxoplasma gondii preprocathepsin c precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Babesia bovis cathepsin C precursor, putative Get druggable targets OG5_130494 All targets in OG5_130494
Neospora caninum hypothetical protein Get druggable targets OG5_130494 All targets in OG5_130494
Toxoplasma gondii cathepsin CPC1 Get druggable targets OG5_130494 All targets in OG5_130494

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium vivax dipeptidyl aminopeptidase 3, putative cathepsin C 141 aa 152 aa 22.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Giardia lamblia Encystation-specific protease 0.0087 0.215 0.215
Schistosoma mansoni cyclin B3 0.0163 0.6334 0.6334
Trypanosoma brucei mitotic cyclin 6 0.0102 0.297 1
Trichomonas vaginalis cyclin B, putative 0.0102 0.297 0.5712
Echinococcus granulosus cyclins 0.0053 0.0258 0.0408
Echinococcus multilocularis cyclin b3 0.0053 0.0258 0.0408
Echinococcus multilocularis cyclins 0.0053 0.0258 0.0408
Trichomonas vaginalis cyclin D, putative 0.0053 0.0258 0.0497
Echinococcus granulosus cyclin B 0.0102 0.297 0.4689
Entamoeba histolytica cyclin, putative 0.0102 0.297 1
Giardia lamblia Hypothetical protein 0.0053 0.0258 0.0258
Trichomonas vaginalis cyclins, putative 0.0062 0.0764 0.147
Trichomonas vaginalis cyclin A, putative 0.0102 0.297 0.5712
Trichomonas vaginalis cyclin B, putative 0.0102 0.297 0.5712
Loa Loa (eye worm) hypothetical protein 0.0102 0.297 0.4689
Schistosoma mansoni cyclin B 0.0102 0.297 0.297
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0087 0.215 0.215
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.023 1 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.297 0.4689
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.0258 0.0497
Echinococcus multilocularis cyclin B 0.0102 0.297 0.4689
Echinococcus multilocularis cyclins 0.0053 0.0258 0.0408
Plasmodium falciparum cyclin 0.0053 0.0258 0.0258
Trichomonas vaginalis cyclins, putative 0.0053 0.0258 0.0497
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.023 1 1
Echinococcus granulosus cyclins 0.0053 0.0258 0.0408
Loa Loa (eye worm) hypothetical protein 0.0049 0.0062 0.0099
Trypanosoma cruzi cyclin 6, putative 0.0102 0.297 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0163 0.6334 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0163 0.6334 1
Echinococcus multilocularis cyclin B3 1 0.0053 0.0258 0.0408
Echinococcus multilocularis cyclins 0.0053 0.0258 0.0408
Echinococcus multilocularis cyclins 0.0053 0.0258 0.0408
Trichomonas vaginalis cyclins, putative 0.0102 0.297 0.5712
Toxoplasma gondii cathepsin CPC1 0.023 1 1
Toxoplasma gondii preprocathepsin c precursor, putative 0.023 1 1
Echinococcus granulosus cyclins 0.0053 0.0258 0.0408
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0102 0.297 1
Schistosoma mansoni cyclins 0.0053 0.0258 0.0258
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.023 1 1
Trichomonas vaginalis cyclin B3, putative 0.0053 0.0258 0.0497
Toxoplasma gondii cathepsin CPC2 0.0087 0.215 0.215
Brugia malayi Cyclin, N-terminal domain containing protein 0.0102 0.297 0.4689
Trichomonas vaginalis cyclins, putative 0.0102 0.297 0.5712
Entamoeba histolytica cyclin family protein 0.0053 0.0258 0.087
Trichomonas vaginalis cyclin B, putative 0.0102 0.297 0.5712
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0087 0.215 0.215
Brugia malayi Cyclin, N-terminal domain containing protein 0.0102 0.297 0.4689
Echinococcus multilocularis cyclins 0.0053 0.0258 0.0408
Giardia lamblia Cyclin A 0.0053 0.0258 0.0258
Giardia lamblia G2/mitotic-specific cyclin B 0.0102 0.297 0.297
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0163 0.6334 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0163 0.6334 1
Leishmania major cyclin 0.0102 0.297 1
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.0087 0.215 0.215
Echinococcus multilocularis cyclins 0.0053 0.0258 0.0408
Echinococcus granulosus cyclins 0.0053 0.0258 0.0408
Entamoeba histolytica cyclin, putative 0.0053 0.0258 0.087
Trichomonas vaginalis cyclin B, putative 0.0053 0.0258 0.0497
Trichomonas vaginalis cyclins, putative 0.0102 0.297 0.5712
Echinococcus granulosus cyclin b3 0.0053 0.0258 0.0408
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.0087 0.215 0.215
Trichomonas vaginalis cyclin B, putative 0.0102 0.297 0.5712
Trypanosoma cruzi cyclin, putative 0.0102 0.297 1
Trichomonas vaginalis cyclin D, putative 0.0053 0.0258 0.0497
Echinococcus multilocularis cyclins 0.0053 0.0258 0.0408
Echinococcus granulosus cyclin B3 1 0.0053 0.0258 0.0408
Echinococcus granulosus cyclins 0.0053 0.0258 0.0408
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0143 0.52 1
Trichomonas vaginalis cyclins, putative 0.0102 0.297 0.5712
Entamoeba histolytica cyclin family protein 0.0053 0.0258 0.087
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.023 1 1
Trypanosoma cruzi cyclin, putative 0.0102 0.297 1
Trypanosoma cruzi CYC2-like cyclin, putative 0.0102 0.297 1
Onchocerca volvulus 0.0102 0.297 1
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.023 1 1

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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