Detailed information for compound 224491

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.465 | Formula: C22H25N5O4
  • H donors: 3 H acceptors: 3 LogP: 0.3 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC1OCCN(C1=O)NCC(=O)c1ccccc1)NCc1ccc(cc1)C(=N)N
  • InChi: 1S/C22H25N5O4/c23-21(24)17-8-6-15(7-9-17)13-25-20(29)12-19-22(30)27(10-11-31-19)26-14-18(28)16-4-2-1-3-5-16/h1-9,19,26H,10-14H2,(H3,23,24)(H,25,29)
  • InChiKey: WXAGOPKYSNCXKK-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 0.0024 0.024 0.0185
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.0363 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.0021 0.0207 0.0189
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0021 0.0207 0.0189
Schistosoma mansoni thyroid hormone receptor 0.0045 0.0515 0.0577
Echinococcus granulosus Nuclear hormone receptor HR96 0.0021 0.0207 0.0189
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0045 0.0515 0.0577
Loa Loa (eye worm) hypothetical protein 0.0021 0.0207 0.015
Schistosoma mansoni nuclear hormone receptor 0.0045 0.0515 0.0577
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0724 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0045 0.0515 0.0535
Brugia malayi conserved hypotetical protein 0.0021 0.0207 0.0152
Trichomonas vaginalis set domain proteins, putative 0.024 0.303 0.9176
Brugia malayi orphan nuclear receptor NR2E1 0.0021 0.0207 0.0152
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.0207 0.0189
Loa Loa (eye worm) hypothetical protein 0.0024 0.024 0.0185
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0261 0.3301 0.3363
Loa Loa (eye worm) hypothetical protein 0.0024 0.024 0.0185
Echinococcus granulosus ecdysone induced protein 78C 0.0045 0.0515 0.0535
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0045 0.0515 0.0535
Schistosoma mansoni nuclear receptor nhr-48 0.0021 0.0207 0.0232
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0045 0.0515 0.0535
Loa Loa (eye worm) hypothetical protein 0.0045 0.0515 0.047
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0414 0.5
Brugia malayi nuclear receptor NHR-88 0.0021 0.0207 0.0152
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2142 0.6472
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0307 0.0254
Schistosoma mansoni nuclear receptor 0.0021 0.0207 0.0232
Brugia malayi ecdysone receptor 0.0021 0.0207 0.0152
Loa Loa (eye worm) steroid hormone receptor 0.0045 0.0515 0.047
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.2261 0.6835
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0724 1
Echinococcus multilocularis microtubule associated protein 2 0.0697 0.8934 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0261 0.3301 0.3364
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0724 1
Brugia malayi steroid hormone receptor 0.0045 0.0515 0.0472
Brugia malayi Nuclear hormone receptor E75 0.0021 0.0207 0.0152
Brugia malayi Nuclear hormone receptor-like 1 0.0024 0.024 0.0186
Echinococcus granulosus FTZ F1 alpha 0.0045 0.0515 0.0535
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0045 0.0515 0.0577
Loa Loa (eye worm) hypothetical protein 0.0021 0.0207 0.015
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0045 0.0515 0.047
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0021 0.0207 0.0232
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0724 0.077
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0414 0.1209
Loa Loa (eye worm) hypothetical protein 0.0024 0.024 0.0185
Plasmodium vivax SET domain protein, putative 0.0031 0.033 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0207 0.015
Loa Loa (eye worm) hypothetical protein 0.0021 0.0207 0.015
Echinococcus granulosus cpg binding protein 0.0031 0.0328 0.0324
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2142 0.6472
Echinococcus granulosus microtubule associated protein 2 0.0697 0.8934 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0045 0.0515 0.0535
Schistosoma mansoni retinoic acid receptor RXR 0.0045 0.0515 0.0577
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.0414 0.0421
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0045 0.0515 0.0577
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0045 0.0515 0.0535
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2142 0.6472
Loa Loa (eye worm) hypothetical protein 0.0021 0.0207 0.015
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0024 0.024 0.0269
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0045 0.0515 0.0472
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0021 0.0207 0.0232
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3301 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0021 0.0207 0.0189
Loa Loa (eye worm) nuclear hormone receptor 0.0021 0.0207 0.015
Schistosoma mansoni cpg binding protein 0.0031 0.0328 0.0367
Schistosoma mansoni survival motor neuron protein 0.0049 0.0561 0.0628
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0414 0.5
Brugia malayi Nuclear hormone receptor E75 0.0021 0.0207 0.0152
Brugia malayi hypothetical protein 0.0024 0.024 0.0186
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0045 0.0515 0.047
Brugia malayi nuclear receptor NHR-88 0.0045 0.0515 0.0472
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0045 0.0515 0.0472
Schistosoma mansoni microtubule-associated protein tau 0.0697 0.8934 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0045 0.0515 0.0535
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0045 0.0515 0.0577
Brugia malayi nuclear receptor RXR 0.0021 0.0207 0.0152
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.033 0.0369
Schistosoma mansoni nuclear receptor 0.0021 0.0207 0.0232
Brugia malayi nuclear hormone receptor 0.0756 0.9692 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0021 0.0207 0.0189
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.033 0.0326
Echinococcus multilocularis survival motor neuron protein 1 0.0239 0.3017 0.3347
Schistosoma mansoni cpg binding protein 0.0029 0.0307 0.0343
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0724 0.077
Loa Loa (eye worm) hypothetical protein 0.0045 0.0515 0.047
Brugia malayi CXXC zinc finger family protein 0.0029 0.0307 0.0255
Echinococcus multilocularis dnaJ subfamily B 0.0413 0.5268 0.5878
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0045 0.0515 0.0472
Brugia malayi nuclear receptor RXR 0.0024 0.024 0.0186
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0062 0.0026
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3301 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.024 0.0185
Loa Loa (eye worm) nuclear receptor NHR-67 0.0021 0.0207 0.015
Loa Loa (eye worm) hypothetical protein 0.0021 0.0207 0.015
Brugia malayi Inositol-1 0.0037 0.0414 0.0367
Brugia malayi hypothetical protein 0.0239 0.3017 0.3069
Loa Loa (eye worm) hypothetical protein 0.0045 0.0515 0.047
Brugia malayi Pre-SET motif family protein 0.0211 0.2655 0.2694
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.033 0.0326
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0045 0.0515 0.0577
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0045 0.0515 0.0535
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0021 0.0207 0.0189
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0045 0.0515 0.0472
Onchocerca volvulus 0.0045 0.0515 0.0315
Onchocerca volvulus 0.0049 0.0561 0.0362
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0045 0.0515 0.047
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0724 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.0656 0.8276
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3301 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0515 0.047
Brugia malayi hypothetical protein 0.0024 0.024 0.0186
Loa Loa (eye worm) hypothetical protein 0.0045 0.0515 0.047
Echinococcus multilocularis thyroid hormone receptor alpha 0.0045 0.0515 0.0535
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3301 1
Onchocerca volvulus 0.024 0.303 0.2883
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0045 0.0515 0.0535
Loa Loa (eye worm) hypothetical protein 0.0734 0.9417 0.9714
Loa Loa (eye worm) hypothetical protein 0.0021 0.0207 0.015
Loa Loa (eye worm) hypothetical protein 0.0239 0.3017 0.3068
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0211 0.2655 0.2693
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0024 0.024 0.0269
Schistosoma mansoni inositol monophosphatase 0.0037 0.0414 0.0463
Schistosoma mansoni hypothetical protein 0.0049 0.0561 0.0628
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0414 0.5
Schistosoma mansoni coup transcription factor 0.0045 0.0515 0.0577
Echinococcus granulosus thyroid hormone receptor alpha 0.0021 0.0207 0.0189
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0021 0.0207 0.0189
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0021 0.0207 0.0189
Onchocerca volvulus Bile acid receptor homolog 0.0045 0.0515 0.0315
Schistosoma mansoni hypothetical protein 0.0413 0.5268 0.5896
Trichomonas vaginalis glucosylceramidase, putative 0.018 0.2261 0.6835
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0045 0.0515 0.0472
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.0207 0.0189
Loa Loa (eye worm) hypothetical protein 0.0031 0.033 0.0278
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0045 0.0515 0.0535
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.033 0.0326
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.0414 0.1209
Loa Loa (eye worm) hypothetical protein 0.0045 0.0515 0.047
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2142 0.6472
Brugia malayi nuclear receptor NHR-67 0.0021 0.0207 0.0152
Brugia malayi tailless protein 0.0021 0.0207 0.0152
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0062 0.0026
Brugia malayi nuclear hormone receptor family member nhr-6 0.0021 0.0207 0.0152
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.033 0.0369
Brugia malayi hypothetical protein 0.0021 0.0207 0.0152
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0024 0.024 0.0226
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0024 0.024 0.0226
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0039 0.0044
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0045 0.0515 0.0472
Echinococcus multilocularis ecdysone induced protein 78C 0.0045 0.0515 0.0535
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0414 0.5
Brugia malayi hypothetical protein 0.0021 0.0207 0.0152
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0561 0.052
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0045 0.0515 0.047
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.0414 0.0421
Schistosoma mansoni nuclear hormone receptor 0.0021 0.0207 0.0232
Onchocerca volvulus Glucosylceramidase homolog 0.0171 0.2142 0.1976
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0045 0.0515 0.0472
Schistosoma mansoni steroid hormone receptor ad4bp 0.0045 0.0515 0.0577
Onchocerca volvulus 0.0029 0.0307 0.0102
Loa Loa (eye worm) hypothetical protein 0.0045 0.0515 0.047
Schistosoma mansoni RAR-like nuclear receptor 0.0045 0.0515 0.0577
Brugia malayi photoreceptor-specific nuclear receptor 0.0045 0.0515 0.0472
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3301 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0756 0.9692 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0045 0.0515 0.0315
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2142 0.6472
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0724 0.081
Loa Loa (eye worm) hypothetical protein 0.0021 0.0207 0.015
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.033 0.0369
Loa Loa (eye worm) inositol-1 0.0037 0.0414 0.0365
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0063 0.0741 0.0829
Schistosoma mansoni thyroid hormone receptor 0.0045 0.0515 0.0577
Schistosoma mansoni nuclear hormone receptor 0.0021 0.0207 0.0232
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2142 0.6472
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0024 0.024 0.0185
Loa Loa (eye worm) DR-78 0.0021 0.0207 0.015
Brugia malayi Nuclear hormone receptor-like 1 0.0024 0.024 0.0186
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0414 0.2135
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0724 0.081
Loa Loa (eye worm) hypothetical protein 0.0045 0.0515 0.047
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0045 0.0515 0.0472
Trichomonas vaginalis glucosylceramidase, putative 0.0261 0.3301 1
Brugia malayi ecdysteroid receptor 0.0045 0.0515 0.0472
Echinococcus granulosus nuclear receptor nhr 48 0.0021 0.0207 0.0189
Schistosoma mansoni zinc finger protein 0.0021 0.0207 0.0232
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0045 0.0515 0.047
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0045 0.0515 0.047
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0045 0.0515 0.0535
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0045 0.0515 0.0472
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0045 0.0515 0.0472
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0045 0.0515 0.0535
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.0414 0.1209
Loa Loa (eye worm) hypothetical protein 0.0021 0.0207 0.015
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0045 0.0515 0.047
Brugia malayi nuclear hormone receptor 0.0045 0.0515 0.0472
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0045 0.0515 0.0535
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0045 0.0515 0.0472
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0045 0.0515 0.0577
Loa Loa (eye worm) hypothetical protein 0.0021 0.0207 0.015
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.0724 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0207 0.015
Schistosoma mansoni inositol monophosphatase 0.0037 0.0414 0.0463
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0045 0.0515 0.0472
Echinococcus multilocularis FTZ F1 alpha 0.0045 0.0515 0.0535
Brugia malayi nuclear hormone receptor family member odr-7 0.0021 0.0207 0.0152
Loa Loa (eye worm) hypothetical protein 0.0021 0.0207 0.015
Onchocerca volvulus 0.0031 0.033 0.0125
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0045 0.0515 0.0535
Trichomonas vaginalis glucosylceramidase, putative 0.0171 0.2142 0.6472
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.033 0.0369
Brugia malayi Steroid receptor seven-up type 2 0.0045 0.0515 0.0472
Brugia malayi Nuclear hormone receptor-like 1 0.0045 0.0515 0.0472
Echinococcus multilocularis cpg binding protein 0.0031 0.0328 0.0324
Echinococcus granulosus survival motor neuron protein 1 0.0239 0.3017 0.3347
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0307 0.0301
Echinococcus granulosus dnaJ subfamily B 0.0413 0.5268 0.5878
Brugia malayi Pre-SET motif family protein 0.0031 0.033 0.0279
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0414 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0207 0.015
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0724 1
Schistosoma mansoni cpg binding protein 0.0031 0.0328 0.0367
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0045 0.0515 0.0472
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0021 0.0207 0.0152

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 133 uM Inhibitory activity against human thrombin ChEMBL. 12954052

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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