Detailed information for compound 1109062

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.521 | Formula: C21H26N4O4S
  • H donors: 3 H acceptors: 3 LogP: 2.11 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCCNC(=N)N)OCc1ccccc1
  • InChi: 1S/C21H26N4O4S/c22-20(23)24-14-7-10-18(13-15-30(27,28)19-11-5-2-6-12-19)25-21(26)29-16-17-8-3-1-4-9-17/h1-6,8-9,11-13,15,18H,7,10,14,16H2,(H,25,26)(H4,22,23,24)/b15-13+/t18-/m0/s1
  • InChiKey: BIGBADKFHAJMCP-DUVHGLKDSA-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
Trypanosoma brucei metacaspase MCA2 Starlite/ChEMBL References
Trypanosoma brucei gambiense metacaspase MCA2, putative,cysteine peptidase, Clan CD, family C13, putative References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi metacaspase, putative Get druggable targets OG5_129045 All targets in OG5_129045
Neospora caninum hypothetical protein Get druggable targets OG5_129045 All targets in OG5_129045
Leishmania donovani metacaspase, putative Get druggable targets OG5_129045 All targets in OG5_129045
Trypanosoma brucei metacaspase 5, putative Get druggable targets OG5_129045 All targets in OG5_129045
Plasmodium yoelii hypothetical protein Get druggable targets OG5_129045 All targets in OG5_129045
Trypanosoma cruzi metacaspase, putative Get druggable targets OG5_129045 All targets in OG5_129045
Trypanosoma brucei metacaspase MCA3 Get druggable targets OG5_129045 All targets in OG5_129045
Trypanosoma brucei gambiense metacaspase MCA3 Get druggable targets OG5_129045 All targets in OG5_129045
Trypanosoma congolense metacaspase MCA2 Get druggable targets OG5_129045 All targets in OG5_129045
Trypanosoma cruzi metacaspase 5, putative Get druggable targets OG5_129045 All targets in OG5_129045
Leishmania mexicana metacaspase, putative Get druggable targets OG5_129045 All targets in OG5_129045
Trypanosoma brucei metacaspase MCA2 Get druggable targets OG5_129045 All targets in OG5_129045
Trypanosoma brucei gambiense metacaspase MCA2, putative,cysteine peptidase, Clan CD, family C13, putative Get druggable targets OG5_129045 All targets in OG5_129045
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein Get druggable targets OG5_129045 All targets in OG5_129045
Plasmodium berghei metacaspase 1 Get druggable targets OG5_129045 All targets in OG5_129045
Plasmodium falciparum metacaspase 1 Get druggable targets OG5_129045 All targets in OG5_129045
Trypanosoma cruzi metacaspase, putative Get druggable targets OG5_129045 All targets in OG5_129045
Candida albicans similar to S. cerevisiae MCA1 (YOR197W) putative cysteine protease involved in apoptosis Get druggable targets OG5_129045 All targets in OG5_129045
Trypanosoma cruzi metacaspase, putative Get druggable targets OG5_129045 All targets in OG5_129045
Leishmania braziliensis metacaspase, putative Get druggable targets OG5_129045 All targets in OG5_129045
Trypanosoma cruzi metacaspase 5, putative Get druggable targets OG5_129045 All targets in OG5_129045
Plasmodium vivax metacaspase 1, putative Get druggable targets OG5_129045 All targets in OG5_129045
Leishmania major metacaspase, putative Get druggable targets OG5_129045 All targets in OG5_129045
Candida albicans similar to S. cerevisiae MCA1 (YOR197W) putative cysteine protease involved in apoptosis Get druggable targets OG5_129045 All targets in OG5_129045
Trypanosoma brucei gambiense metacaspase 5, putative Get druggable targets OG5_129045 All targets in OG5_129045
Plasmodium knowlesi metacaspase 1, putative Get druggable targets OG5_129045 All targets in OG5_129045
Leishmania infantum metacaspase, putative Get druggable targets OG5_129045 All targets in OG5_129045
Trypanosoma congolense metacaspase 5, putative Get druggable targets OG5_129045 All targets in OG5_129045

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei Metacaspase-4 metacaspase MCA2 347 aa 323 aa 53.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi metacaspase, putative 0.0289127 0.5 0.5
Trypanosoma brucei metacaspase MCA3 0.0289127 0.5 0.5
Trypanosoma cruzi metacaspase, putative 0.0289127 0.5 0.5
Leishmania major metacaspase, putative 0.0289127 0.5 0.5
Trypanosoma cruzi metacaspase 5, putative 0.0289127 0.5 0.5
Trypanosoma cruzi metacaspase, putative 0.0289127 0.5 0.5
Plasmodium falciparum metacaspase 1 0.0289127 0.5 0.5
Plasmodium vivax metacaspase 1, putative 0.0289127 0.5 0.5
Trypanosoma cruzi metacaspase 5, putative 0.0289127 0.5 0.5
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0289127 0.5 0.5
Trypanosoma cruzi metacaspase, putative 0.0289127 0.5 0.5
Trypanosoma brucei metacaspase 5, putative 0.0289127 0.5 0.5
Trypanosoma brucei metacaspase MCA2 0.0289127 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.4 uM Antiparasitic activity against Plasmodium falciparum ring stage and schizont ChEMBL. 20167486
IC50 (binding) = 3.9 uM Inhibition of Trypanosoma brucei MAC2 ChEMBL. 20167486
IC50 (functional) = 19 uM Antiparasitic activity against Trypanosoma cruzi amastigotes ChEMBL. 20167486
IC50 (functional) = 45.3 uM Antiparasitic activity against Trypanosoma brucei brucei bloodstream form ChEMBL. 20167486
IC50 (functional) > 64 uM Antiparasitic activity against Leishmania infantum amastigotes ChEMBL. 20167486
IC50 (ADMET) > 64 uM Cytotoxicity against human MRC5 cells ChEMBL. 20167486

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 20167486
Plasmodium falciparum ChEMBL23 20167486

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.