Detailed information for compound 159721

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.406 | Formula: C21H25N2O7P
  • H donors: 1 H acceptors: 3 LogP: 2.18 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cn(C2C=CC(O2)COP2(=O)OCc3c(O2)c(ccc3)C(C)(C)C)c(=O)[nH]c1=O
  • InChi: 1S/C21H25N2O7P/c1-13-10-23(20(25)22-19(13)24)17-9-8-15(29-17)12-28-31(26)27-11-14-6-5-7-16(18(14)30-31)21(2,3)4/h5-10,15,17H,11-12H2,1-4H3,(H,22,24,25)
  • InChiKey: UFZMRGCCVPDARB-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
Trypanosoma cruzi histone deacetylase 1, putative 0.0464 0.8576 0.8957
Leishmania major histone deacetylase, putative 0.0464 0.8576 0.8957
Loa Loa (eye worm) hypothetical protein 0.0274 0.399 0.3977
Echinococcus granulosus histone deacetylase 8 0.023 0.2921 0.2682
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0313 0.4938 0.5007
Brugia malayi histone deacetylase 3 (HD3) 0.0464 0.8576 0.8957
Brugia malayi Histone deacetylase family protein 0.0504 0.9536 1
Schistosoma mansoni histone deacetylase 4 5 0.0504 0.9536 0.9521
Schistosoma mansoni histone deacetylase 0.0464 0.8576 0.8528
Echinococcus multilocularis histone deacetylase 6 0.0523 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0504 0.9536 1
Echinococcus granulosus histone deacetylase 6 0.0504 0.9536 0.9521
Echinococcus multilocularis histone deacetylase 6 0.0504 0.9536 0.9521
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0313 0.4938 0.5758
Toxoplasma gondii histone deacetylase HDAC1 0.0504 0.9536 1
Leishmania major histone deacetylase, putative 0.0464 0.8576 0.8957
Leishmania major histone deacetylase, putative 0.0504 0.9536 1
Trypanosoma cruzi histone deacetylase, putative 0.0504 0.9536 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0313 0.4938 0.5758
Echinococcus granulosus histone deacetylase 3 0.0464 0.8576 0.8528
Onchocerca volvulus Histone deacetylase 10 homolog 0.023 0.2921 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0504 0.9536 1
Echinococcus granulosus histone deacetylase 7 0.0504 0.9536 0.9521
Loa Loa (eye worm) hypothetical protein 0.0177 0.1648 0.1435
Entamoeba histolytica hypothetical protein 0.0205 0.2312 0.2696
Entamoeba histolytica histone deacetylase, putative 0.0464 0.8576 1
Toxoplasma gondii histone deacetylase HDAC5 0.023 0.2921 0.2817
Brugia malayi dUTP diphosphatase 0.0313 0.4938 0.5007
Loa Loa (eye worm) histone deacetylase 7A 0.0504 0.9536 1
Trichomonas vaginalis histone deacetylase, putative 0.0464 0.8576 1
Loa Loa (eye worm) histone deacetylase 11 0.0407 0.7195 0.7458
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0313 0.4938 0.5758
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0313 0.4938 0.5758
Trypanosoma cruzi histone deacetylase 1, putative 0.0464 0.8576 0.8957
Schistosoma mansoni histone deacetylase 0.0464 0.8576 0.8528
Echinococcus multilocularis histone deacetylase 0.0504 0.9536 0.9521
Loa Loa (eye worm) histone deacetylase 0.0504 0.9536 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0313 0.4938 0.5758
Trypanosoma brucei histone deacetylase, putative 0.0504 0.9536 1
Leishmania major histone deacetylase, putative 0.0504 0.9536 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0464 0.8576 1
Echinococcus granulosus histone deacetylase 1 0.0464 0.8576 0.8528
Plasmodium vivax histone deacetylase, putative 0.0504 0.9536 1
Trichomonas vaginalis histone deacetylase, putative 0.0464 0.8576 1
Entamoeba histolytica hypothetical protein 0.0313 0.4938 0.5758
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0313 0.4938 1
Echinococcus granulosus histone deacetylase 6 0.0504 0.9536 0.9521
Plasmodium vivax histone deacetylase 2, putative 0.0504 0.9536 1
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0313 0.4938 1
Loa Loa (eye worm) dUTP diphosphatase 0.0313 0.4938 0.5007
Trypanosoma cruzi histone deacetylase, putative 0.023 0.2921 0.2817
Brugia malayi Histone deacetylase 1 0.0464 0.8576 0.8957
Loa Loa (eye worm) histone deacetylase 1 0.0464 0.8576 0.8957
Toxoplasma gondii histone deacetylase HDAC3 0.0464 0.8576 0.8957
Trypanosoma brucei histone deacetylase 3 0.0504 0.9536 1
Schistosoma mansoni histone deacetylase 4 5 0.0504 0.9536 0.9521
Trichomonas vaginalis histone deacetylase, putative 0.0464 0.8576 1
Echinococcus multilocularis histone deacetylase 6 0.0504 0.9536 0.9521
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0313 0.4938 0.5007
Echinococcus multilocularis histone deacetylase 3 0.0464 0.8576 0.8528
Schistosoma mansoni histone deacetylase hda2 0.023 0.2921 0.2682
Echinococcus granulosus histone deacetylase 0.0504 0.9536 0.9521
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0464 0.8576 1
Brugia malayi Histone deacetylase family protein 0.0504 0.9536 1
Trichomonas vaginalis histone deacetylase, putative 0.0464 0.8576 1
Plasmodium falciparum histone deacetylase 2 0.0504 0.9536 1
Toxoplasma gondii histone deacetylase HDAC4 0.0407 0.7195 0.7458
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0122 0.0327 1
Schistosoma mansoni histone deacetylase 1 2 3 0.023 0.2921 0.2682
Trichomonas vaginalis histone deacetylase, putative 0.0464 0.8576 1
Echinococcus granulosus dUTP pyrophosphatase 0.0313 0.4938 0.4767
Echinococcus multilocularis dUTP pyrophosphatase 0.0313 0.4938 0.4767
Trypanosoma brucei histone deacetylase 2 0.023 0.2921 0.2817
Entamoeba histolytica hypothetical protein 0.0205 0.2312 0.2696
Entamoeba histolytica hypothetical protein 0.0313 0.4938 0.5758
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0313 0.4938 0.4767
Trypanosoma brucei histone deacetylase 1 0.0464 0.8576 0.8957
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0313 0.4938 0.5007
Brugia malayi histone deacetylase 11 0.0407 0.7195 0.7458
Brugia malayi histone deacetylase 1 (HD1) 0.0464 0.8576 0.8957
Giardia lamblia Histone deacetylase 0.0464 0.8576 0.5
Trypanosoma cruzi histone deacetylase, putative 0.023 0.2921 0.2817
Plasmodium falciparum histone deacetylase, putative 0.0504 0.9536 1
Echinococcus multilocularis histone deacetylase 8 0.023 0.2921 0.2682
Plasmodium vivax histone deacetylase, putative 0.0407 0.7195 0.7458
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0313 0.4938 0.5
Trypanosoma brucei histone deacetylase 4 0.0504 0.9536 1
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0109 0 0.5
Echinococcus multilocularis histone deacetylase 1 0.0464 0.8576 0.8528
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0109 0 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0464 0.8576 1
Loa Loa (eye worm) histone deacetylase 3 0.0464 0.8576 0.8957
Plasmodium falciparum histone deacetylase 1 0.0464 0.8576 0.8957
Plasmodium vivax histone deacetylase 1, putative 0.0464 0.8576 0.8957
Echinococcus multilocularis histone deacetylase 7 0.0504 0.9536 0.9521
Loa Loa (eye worm) hypothetical protein 0.0293 0.4453 0.448
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0109 0 0.5
Schistosoma mansoni histone deacetylase hda2 0.0523 1 1
Loa Loa (eye worm) hypothetical protein 0.0464 0.8576 0.8957
Loa Loa (eye worm) hypothetical protein 0.023 0.2921 0.2817
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0313 0.4938 0.5758
Toxoplasma gondii histone deacetylase HDAC2 0.0464 0.8576 0.8957
Trichomonas vaginalis histone deacetylase, putative 0.0464 0.8576 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.13 uM Anti-HIV-1 activity tested in human lymphocytic CEM cells ChEMBL. 15139762
EC50 (functional) = 0.18 uM Anti-HIV-1 activity tested in human lymphocytic CEM cells ChEMBL. 15139762
EC50 (functional) = 0.6 uM Anti-HIV-1 activity tested in human lymphocytic CEM cells ChEMBL. 15139762
IC50 (binding) = 2.6 uM Inhibitory activity towards human butrylcholinesterase ChEMBL. 15139762
IC50 (binding) = 4.2 uM Inhibitory activity towards human butrylcholinesterase ChEMBL. 15139762
IC50 (binding) > 50 uM Inhibitory activity towards Electrophorus electricus acetylcholinesterase ChEMBL. 15139762
IC50 (binding) > 50 uM Inhibitory activity towards human butrylcholinesterase ChEMBL. 15139762

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

1 literature reference was collected for this gene.

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