Detailed information for compound 1817611

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 460.515 | Formula: C23H23F3N4OS
  • H donors: 0 H acceptors: 3 LogP: 6.28 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCc1nnn(c1)CC(=O)N1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
  • InChi: 1S/C23H23F3N4OS/c1-2-3-4-5-8-17-14-29(28-27-17)15-22(31)30-18-9-6-7-10-20(18)32-21-12-11-16(13-19(21)30)23(24,25)26/h6-7,9-14H,2-5,8,15H2,1H3
  • InChiKey: ABZGIFFRJQBWTK-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
Onchocerca volvulus 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0 0.5
Trypanosoma cruzi major cysteine proteinase, putative 0.0054 0.043 0.7098
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0745 0.8666 0.8666
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0606 0.5
Onchocerca volvulus Cathepsin F homolog 0.0018 0 0.5
Trypanosoma cruzi cruzipain precursor, putative 0.0069 0.0606 1
Trypanosoma cruzi cysteine peptidase, putative 0.0069 0.0606 1
Leishmania major cathepsin L-like protease 0.0069 0.0606 1
Schistosoma mansoni hypothetical protein 0.0183 0.1965 0.1965
Onchocerca volvulus 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0606 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0 0.5
Onchocerca volvulus Cathepsin L homolog 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0018 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0606 0.5
Echinococcus granulosus bifunctional protein NCOAT 0.0856 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0606 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0 0.5
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0 0.5
Echinococcus multilocularis bifunctional protein NCOAT 0.0856 1 1
Onchocerca volvulus 0.0018 0 0.5
Leishmania major cathepsin L-like protease 0.0069 0.0606 1
Trypanosoma cruzi cysteine peptidase, putative 0.0069 0.0606 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0606 0.5
Loa Loa (eye worm) hypothetical protein 0.0364 0.4124 0.4124
Onchocerca volvulus 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0 0.5
Schistosoma mansoni Hyaluronidase 0.0856 1 1
Toxoplasma gondii cathepsin CPL 0.0018 0 0.5
Loa Loa (eye worm) hyaluronidase 0.0856 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0745 0.8666 0.8666
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0 0.5
Plasmodium vivax vivapain-2 0.0018 0 0.5
Echinococcus granulosus geminin 0.0183 0.1965 0.1965
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0606 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0069 0.0606 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0018 0 0.5
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0063 0.0534 0.8824
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0 0.5
Onchocerca volvulus 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0606 0.5
Leishmania major cathepsin L-like protease 0.0069 0.0606 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0606 0.5
Onchocerca volvulus 0.0018 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0606 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0 0.5
Schistosoma mansoni aminopeptidase P homologue (M24 family) 0.0856 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0 0.5
Entamoeba histolytica cysteine protease, putative 0.0018 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0606 0.5
Onchocerca volvulus Cathepsin L homolog 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0069 0.0606 0.5
Onchocerca volvulus 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0183 0.1965 0.1965
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0018 0 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0018 0 0.5
Plasmodium vivax vivapain-2 0.0018 0 0.5
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0018 0 0.5
Echinococcus multilocularis geminin 0.0183 0.1965 0.1965
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0018 0 0.5
Echinococcus granulosus microtubule associated protein 2 0.0745 0.8666 0.8666

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 25.6 % Cytotoxicity against HEK293T cells at 50 ug/ml after 72 hrs by MTT assay ChEMBL. 24314670
MIC (functional) = 6.25 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 assessed as parasite growth inhibition after 28 days by agar dilution method ChEMBL. 24314670

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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