Detailed information for compound 918711

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 332.781 | Formula: C17H17ClN2O3
  • H donors: 0 H acceptors: 2 LogP: 2.96 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)C(=O)C(=[N+]2[O-])c1ccc(cc1)N(C)C.Cl
  • InChi: 1S/C17H16N2O3.ClH/c1-18(2)12-6-4-11(5-7-12)16-17(20)14-10-13(22-3)8-9-15(14)19(16)21;/h4-10H,1-3H3;1H
  • InChiKey: XGMIEUUWKPGFLC-UHFFFAOYSA-N  

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
Mycobacterium leprae Probable transmembrane transport protein 0.196442 0.248823 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0758449 0 0.5
Echinococcus multilocularis carbonic anhydrase II 0.0758449 0 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0758449 0 0.5
Schistosoma mansoni carbonic anhydrase 0.155118 0.163561 1
Trichomonas vaginalis conserved hypothetical protein 0.560515 1 0.5
Mycobacterium ulcerans carbonic anhydrase 0.560515 1 1
Leishmania major carbonic anhydrase family protein, putative 0.155118 0.163561 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0758449 0 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.486912 0.848139 1
Entamoeba histolytica carbonic anhydrase, putative 0.155118 0.163561 0.5
Onchocerca volvulus Putative sulfate transporter 0.169738 0.193726 0.5
Echinococcus granulosus carbonic anhydrase II 0.0758449 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.560515 1 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0758449 0 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0758449 0 0.5
Onchocerca volvulus 0.169738 0.193726 0.5
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.196442 0.248823 0.283491
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0758449 0 0.5
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.270045 0.400684 0.465048
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0758449 0 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 33.7 uM Cytotoxicity against human MCF7 cells assessed as decrease in cell viability after 48 hrs by XTT assay ChEMBL. 24594524
IC50 (functional) < 0.3 nM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FcB1 infected in human RBC assessed as [3H]-hypoxanthine incorporation after 48 hrs by liquid scintillation counting analysis ChEMBL. 24594524

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 24594524

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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