Detailed information for compound 1824782

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.317 | Formula: C21H21Cl2N3O
  • H donors: 1 H acceptors: 1 LogP: 5.47 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(C2CCCCC2)C(=N)NC1(c1ccc(cc1)Cl)c1ccc(cc1)Cl
  • InChi: 1S/C21H21Cl2N3O/c22-16-10-6-14(7-11-16)21(15-8-12-17(23)13-9-15)19(27)26(20(24)25-21)18-4-2-1-3-5-18/h6-13,18H,1-5H2,(H2,24,25)
  • InChiKey: PTVNPWFICHFZSN-UHFFFAOYSA-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
Plasmodium falciparum plasmepsin II No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva pepsinogen, putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Pepsinogen A1, related Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl proteinase (eimepsin), putative Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Babesia bovis eukaryotic aspartyl protease family protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax aspartyl proteinase, putative Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium hominis aspartyl protease precursor Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum Cathepsin D precursor, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi aspartyl protease, putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885

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
Loa Loa (eye worm) hypothetical protein 0.0088 0.1356 0.1449
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0088 0.1356 0.5
Plasmodium falciparum plasmepsin II 0.0088 0.1356 0.5
Loa Loa (eye worm) hypothetical protein 0.0317 0.8565 0.9152
Plasmodium falciparum plasmepsin VI 0.0088 0.1356 0.5
Toxoplasma gondii aspartyl protease ASP1 0.0088 0.1356 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0088 0.1356 0.1449
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0088 0.1356 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0088 0.1356 1
Loa Loa (eye worm) hypothetical protein 0.0317 0.8565 0.9152
Plasmodium falciparum plasmepsin I 0.0088 0.1356 0.5
Loa Loa (eye worm) hypothetical protein 0.0317 0.8565 0.9152
Onchocerca volvulus 0.0337 0.9207 0.5
Loa Loa (eye worm) hypothetical protein 0.0342 0.9358 1
Plasmodium falciparum plasmepsin IV 0.0088 0.1356 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0088 0.1356 1
Schistosoma mansoni cathepsin D (A01 family) 0.0088 0.1356 1
Plasmodium vivax plasmepsin IV, putative 0.0088 0.1356 0.5
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0088 0.1356 1
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0088 0.1356 0.5
Plasmodium vivax aspartyl proteinase, putative 0.0088 0.1356 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6 nM Enzyme Inhibition Assay BINDINGDB. No reference
IC50 (functional) = 1.07 uM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 infected in RBV after 72 hrs by SYBR Green I-based fluorescence method ChEMBL. 24900778

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 24900778

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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