Detailed information for compound 986163

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 475.45 | Formula: C26H32Cl2N2O2
  • H donors: 0 H acceptors: 1 LogP: 5.91 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CN1CCC2(CC(C1C(C2)c1ccc(cc1)Cl)c1ccc(cc1)Cl)N(C)C
  • InChi: 1S/C26H32Cl2N2O2/c1-4-32-24(31)17-30-14-13-26(29(2)3)15-22(18-5-9-20(27)10-6-18)25(30)23(16-26)19-7-11-21(28)12-8-19/h5-12,22-23,25H,4,13-17H2,1-3H3
  • InChiKey: IJFPWBHWVIOWLM-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
Loa Loa (eye worm) hypothetical protein 0.0116 0.3111 0.5169
Trypanosoma cruzi AMP deaminase, putative 0.0056 0 0.5
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0131 0.3909 0.6494
Onchocerca volvulus Adenosine deaminase homolog 0.0171 0.602 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0131 0.3909 0.3909
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0056 0 0.5
Plasmodium vivax adenosine deaminase, putative 0.0171 0.602 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0066 0.0551 0.0916
Leishmania major adenine aminohydrolase 0.0171 0.602 1
Echinococcus granulosus adenosine deaminase 0.0171 0.602 1
Trypanosoma brucei AMP deaminase, putative 0.0056 0 0.5
Trypanosoma brucei AMP deaminase, putative 0.0056 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.3111 0.5169
Loa Loa (eye worm) hypothetical protein 0.0171 0.602 1
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.0171 0.602 1
Mycobacterium ulcerans DNA-3-methyladenine glycosylase I TagA 0.0175 0.621 1
Trypanosoma brucei AMP deaminase, putative 0.0056 0 0.5
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0175 0.621 1
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0056 0 0.5
Treponema pallidum adenosine deaminase 0.0171 0.602 0.5
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.0171 0.602 1
Trypanosoma cruzi AMP deaminase, putative 0.0056 0 0.5
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0056 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0131 0.3909 0.6494
Trypanosoma cruzi AMP deaminase, putative 0.0056 0 0.5
Trypanosoma cruzi AMP deaminase, putative 0.0056 0 0.5
Plasmodium falciparum adenosine deaminase 0.0171 0.602 1
Brugia malayi Adenosine/AMP deaminase family protein 0.0171 0.602 1
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0171 0.602 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0064 0.045 0.0747
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0175 0.621 1
Entamoeba histolytica adenosine deaminase, putative 0.0171 0.602 1
Schistosoma mansoni adenosine deaminase 0.0171 0.602 0.602
Loa Loa (eye worm) hypothetical protein 0.0131 0.3909 0.6494
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0131 0.3909 0.6494
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.0171 0.602 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0131 0.3909 0.6494
Trypanosoma cruzi AMP deaminase, putative 0.0056 0 0.5
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0131 0.3909 0.6494
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0131 0.3909 0.3909
Trypanosoma cruzi AMP deaminase 2, putative 0.0056 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.3111 0.5169
Echinococcus multilocularis adenosine deaminase 0.0171 0.602 1
Entamoeba histolytica adenosine deaminase, putative 0.0171 0.602 1
Schistosoma mansoni adenosine deaminase-related 0.0171 0.602 0.602
Loa Loa (eye worm) hypothetical protein 0.0116 0.3111 0.5169

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.7 uM Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 after 48 hrs ChEMBL. 18502136
IC50 (functional) = 1.78 uM Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 after 72 hrs by microplate alamar blue assay ChEMBL. 18502136

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18502136
Trypanosoma brucei gambiense 18502136

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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