Detailed information for compound 1992540

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.506 | Formula: C22H23FN4O4S
  • H donors: 2 H acceptors: 5 LogP: 0.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@H](Cc1ccc(cc1F)n1ccc(cc1=O)S(=O)(=O)C)NC(=O)[C@H]1N[C@H]2C[C@@H]1CC2
  • InChi: 1S/C22H23FN4O4S/c1-32(30,31)18-6-7-27(20(28)11-18)17-5-3-13(19(23)10-17)8-16(12-24)26-22(29)21-14-2-4-15(9-14)25-21/h3,5-7,10-11,14-16,21,25H,2,4,8-9H2,1H3,(H,26,29)/t14-,15+,16-,21-/m0/s1
  • InChiKey: KKPLONFOCYWZDO-YJXLLHPSSA-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 2 Get druggable targets OG5_130494 All targets in OG5_130494
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
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
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
Babesia bovis preprocathepsin c precursor, 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
Plasmodium knowlesi dipeptidyl aminopeptidase 2, 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
Schistosoma japonicum Cathepsin C precursor, 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
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
Toxoplasma gondii cathepsin CPC1 Get druggable targets OG5_130494 All targets in OG5_130494
Neospora caninum hypothetical protein 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
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

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
Echinococcus multilocularis survival motor neuron protein 1 0.0255 0.3066 0.3066
Toxoplasma gondii cathepsin CPC1 0.023 0.2708 1
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.023 0.2708 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0073 0.012
Mycobacterium tuberculosis Conserved hypothetical protein 0.0172 0.1883 0.5
Entamoeba histolytica hypothetical protein 0.008 0.058 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.015 0.015
Brugia malayi Bromodomain containing protein 0.0081 0.0597 0.1852
Toxoplasma gondii preprocathepsin c precursor, putative 0.023 0.2708 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0154 0.1636 0.3871
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.015 0.015
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.015 0.0372
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.008 0.058 0.058
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.023 0.2708 1
Onchocerca volvulus 0.0052 0.0188 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.0188 0.0501
Loa Loa (eye worm) hypothetical protein 0.0255 0.3066 1
Entamoeba histolytica hypothetical protein 0.008 0.058 0.5
Mycobacterium ulcerans hypothetical protein 0.0172 0.1883 0.5
Entamoeba histolytica hypothetical protein 0.008 0.058 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0056 0.0242 0.0358
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.0363 0.0363
Loa Loa (eye worm) hypothetical protein 0.0076 0.0532 0.1633
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.023 0.2708 0.2597
Brugia malayi hypothetical protein 0.0255 0.3066 1
Schistosoma mansoni transcription factor LCR-F1 0.008 0.058 0.0436
Echinococcus multilocularis microtubule associated protein 2 0.0745 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.015 0.015
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.0363 0.0363
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0326 0.4068 1
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.023 0.2708 1
Leishmania major mitochondrial DNA polymerase beta 0.0326 0.4068 1
Schistosoma mansoni microtubule-associated protein tau 0.0745 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0326 0.4068 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0143 0.1472 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0103 0.0216
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.015 0.0376
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.015 0.015
Schistosoma mansoni bromodomain containing protein 0.0068 0.0418 0.0272
Toxoplasma gondii cathepsin CPC2 0.0087 0.0687 0.1955
Echinococcus granulosus survival motor neuron protein 1 0.0255 0.3066 0.3066
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.008 0.058 0.058
Schistosoma mansoni survival motor neuron protein 0.0052 0.0188 0.0039
Entamoeba histolytica hypothetical protein 0.008 0.058 0.5
Schistosoma mansoni hypothetical protein 0.0052 0.0188 0.0039
Schistosoma mansoni hypothetical protein 0.008 0.058 0.0436
Brugia malayi hypothetical protein 0.008 0.058 0.1795
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0326 0.4068 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0154 0.1636 0.3871
Giardia lamblia Dipeptidyl-peptidase I precursor 0.023 0.2708 1
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.023 0.2708 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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