Detailed information for compound 1835496

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.424 | Formula: C21H21N5O2
  • H donors: 1 H acceptors: 4 LogP: 3.3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1c2ccccc2occ1C(c1nnnn1C(C)(C)C)Nc1ccccc1
  • InChi: 1S/C21H21N5O2/c1-21(2,3)26-20(23-24-25-26)18(22-14-9-5-4-6-10-14)16-13-28-17-12-8-7-11-15(17)19(16)27/h4-13,18,22H,1-3H3
  • InChiKey: DPBFYNLASCKHRO-UHFFFAOYSA-N  


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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 tuberculosis Probable galactokinase GalK (galactose kinase) 0.0107 0.2685 1
Echinococcus multilocularis N acetylgalactosamine kinase 0.005 0.0943 0.0801
Brugia malayi mevalonate kinase family protein 0.0033 0.0423 0.0418
Leishmania major mevalonate kinase, putative 0.0033 0.0423 0.1062
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0451 0.0301
Trypanosoma brucei galactokinase-like protein, putative 0.0071 0.159 1
Mycobacterium ulcerans galactokinase 0.0107 0.2685 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0416 0.1821
Trypanosoma cruzi galactokinase, putative 0.0107 0.2685 1
Mycobacterium leprae Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) 0.0033 0.0423 0.5
Brugia malayi galactokinase family protein 0.005 0.0943 0.1228
Trypanosoma cruzi galactokinase, putative 0.0093 0.2262 0.8424
Trichomonas vaginalis galactokinase, putative 0.005 0.0943 0.1246
Trypanosoma brucei mevalonate kinase, putative 0.0033 0.0423 0.1871
Trichomonas vaginalis ran, putative 0.0024 0.0154 0.0204
Schistosoma mansoni galactokinase 0.005 0.0943 0.0801
Entamoeba histolytica hypothetical protein 0.0026 0.0228 0.0293
Loa Loa (eye worm) galactokinase 0.005 0.0943 0.0801
Trichomonas vaginalis galactokinase, putative 0.005 0.0943 0.1246
Brugia malayi RNA, U transporter 1 0.0092 0.2242 0.3252
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0451 0.0301
Toxoplasma gondii GHMP kinase, putative 0.0033 0.0423 0.3408
Echinococcus multilocularis importin subunit beta 1 0.0032 0.0416 0.0266
Trypanosoma cruzi mevalonate kinase, putative 0.0033 0.0423 0.1576
Trypanosoma cruzi homoserine kinase 0.0033 0.0423 0.1576
Leishmania major phosphomevalonate kinase protein, putative 0.0033 0.0423 0.1062
Trichomonas vaginalis set domain proteins, putative 0.0267 0.7563 1
Leishmania major importin beta-1 subunit, putative 0.0026 0.0228 0.0293
Plasmodium vivax importin-beta 2, putative 0.0032 0.0416 0.8822
Trypanosoma cruzi galactokinase-like protein, putative 0.0093 0.2262 0.8424
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0451 0.0301
Loa Loa (eye worm) hypothetical protein 0.0032 0.0416 0.0266
Wolbachia endosymbiont of Brugia malayi 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase 0.0033 0.0423 0.5
Onchocerca volvulus 0.017 0.4616 0.5857
Echinococcus multilocularis Mevalonate galactokinase 0.0033 0.0423 0.0273
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0024 0.0154 0.0575
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.0416 0.3317
Echinococcus granulosus Mevalonate galactokinase 0.0033 0.0423 0.0273
Echinococcus granulosus galactokinase 0.0107 0.2685 0.257
Echinococcus granulosus N acetylgalactosamine kinase 0.005 0.0943 0.0801
Brugia malayi Pre-SET motif family protein 0.0234 0.6575 1
Leishmania major homoserine kinase, putative 0.0033 0.0423 0.1062
Echinococcus multilocularis galactokinase 0.0107 0.2685 0.257
Echinococcus granulosus importin subunit beta 1 0.0032 0.0416 0.0266
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0234 0.6575 0.6521
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0228 0.0302
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0228 0.0302
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0451 0.3761
Giardia lamblia Mevalonate kinase 0.0033 0.0423 1
Schistosoma mansoni importin beta-1 0.0032 0.0416 0.0266
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0413 0.0263
Onchocerca volvulus 0.0267 0.7563 1
Brugia malayi Importin beta-1 subunit 0.0032 0.0416 0.0407
Trypanosoma brucei homoserine kinase 0.0033 0.0423 0.1871
Plasmodium vivax SET domain protein, putative 0.0034 0.0451 1
Treponema pallidum galactokinase 0.0093 0.2262 1
Plasmodium falciparum importin beta, putative 0.0032 0.0416 1
Trichomonas vaginalis galactokinase, putative 0.005 0.0943 0.1246
Trypanosoma cruzi homoserine kinase 0.0033 0.0423 0.1576
Brugia malayi hypothetical protein 0.017 0.4616 0.6949
Entamoeba histolytica galactokinase, putative 0.0107 0.2685 1
Trypanosoma brucei phosphomevalonate kinase protein, putative 0.0033 0.0423 0.1871
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0451 0.0301
Loa Loa (eye worm) hypothetical protein 0.017 0.4616 0.4532
Leishmania major galactokinase-like protein 0.0107 0.2685 1
Schistosoma mansoni mevalonate kinase 0.0033 0.0423 0.0273
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0024 0.0154 0.0575
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0451 0.0301
Toxoplasma gondii GHMP kinase, N-terminal domain-containing protein 0.005 0.0943 1
Trypanosoma cruzi galactokinase, putative 0.0107 0.2685 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0228 0.0851
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0416 0.1821
Loa Loa (eye worm) hypothetical protein 0.0034 0.0451 0.0301
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0228 0.0302
Brugia malayi Pre-SET motif family protein 0.0034 0.0451 0.0462
Trichomonas vaginalis galactokinase, putative 0.005 0.0943 0.1246
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0451 0.0301
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0451 0.0301
Loa Loa (eye worm) hypothetical protein 0.0033 0.0423 0.0273

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 187.6 uM Antiprotozoal activity against trophozoite stage of Entamoeba histolytica HM-1:IMSS assessed as growth inhibition after 48 hrs ChEMBL. 24468633
IC50 (functional) = 432.3 uM Antiprotozoal activity against trophozoite stage of Trichomonas vaginalis GT3 assessed as growth inhibition ChEMBL. 24468633

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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