Detailed information for compound 1814101

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 302.752 | Formula: C17H15ClO3
  • H donors: 0 H acceptors: 1 LogP: 4.26 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1/C=C/C(=O)c1ccc(cc1)Cl)OC
  • InChi: 1S/C17H15ClO3/c1-20-16-4-3-5-17(21-2)14(16)10-11-15(19)12-6-8-13(18)9-7-12/h3-11H,1-2H3/b11-10+
  • InChiKey: SLZDMAFGGXUBNB-ZHACJKMWSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium falciparum cysteine proteinase falcipain 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei berghepain-1 Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium falciparum cysteine proteinase falcipain 1 Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium vivax vivapain-1 Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium vivax unspecified product Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium yoelii cysteine proteinase precursor Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium vivax unspecified product Get druggable targets OG5_141501 All targets in OG5_141501
Plasmodium knowlesi knowpain-1 Get druggable targets OG5_141501 All targets in OG5_141501

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii cathepsin B cysteine proteinase falcipain 1 569 aa 516 aa 20.0 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus dihydrofolate reductase 0.0727 1 1
Schistosoma mansoni lipoxygenase 0.0232 0.1773 0.1236
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0278 0.2537 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0278 0.2537 0.5
Plasmodium vivax unspecified product 0.0134 0.0148 0.0584
Echinococcus multilocularis dihydrofolate reductase 0.0727 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0727 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.0727 1 1
Plasmodium vivax vivapain-1 0.0134 0.0148 0.0584
Chlamydia trachomatis dihydrofolate reductase 0.0727 1 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0278 0.2537 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0278 0.2537 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0727 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0278 0.2537 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0727 1 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0278 0.2537 1
Brugia malayi Dihydrofolate reductase 0.0727 1 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.0727 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.114 Inhibition of Plasmodium falciparum W2 cysteine protease ChEMBL. No reference
IC50 (binding) = 0.77 uM Inhibition of Plasmodium falciparum W2 cysteine protease ChEMBL. No reference

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.

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