Detailed information for compound 1660246

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.483 | Formula: C22H28N4O2
  • H donors: 2 H acceptors: 1 LogP: 3.66 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1/N=C(/NC(=O)c1ccccc1)\NCCN1CCOCC1
  • InChi: 1S/C22H28N4O2/c1-2-18-8-6-7-11-20(18)24-22(23-12-13-26-14-16-28-17-15-26)25-21(27)19-9-4-3-5-10-19/h3-11H,2,12-17H2,1H3,(H2,23,24,25,27)
  • InChiKey: SYRYMGXFRCAZGP-UHFFFAOYSA-N  


Substructure search Similarity search

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 0.0044 0.1502 0.1395
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.1138 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.1032 0.0919
Leishmania major hypothetical protein, conserved 0.0025 0.0639 0.5078
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0639 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.3594 0.3579
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.2264 0.2246
Loa Loa (eye worm) hypothetical protein 0.0038 0.1238 0.1127
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.3594 0.3579
Trypanosoma brucei glucosidase, putative 0.0036 0.1138 1
Trypanosoma cruzi ISWI complex protein 0.0015 0.0206 0.0808
Loa Loa (eye worm) hypothetical protein 0.023 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0221 0.0198
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.166 0.166
Schistosoma mansoni hypothetical protein 0.0033 0.1032 0.1749
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.1138 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.3594 0.6191
Brugia malayi MH2 domain containing protein 0.0116 0.4812 0.4812
Brugia malayi hypothetical protein 0.0016 0.0244 0.0244
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.1138 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.3594 0.3579
Loa Loa (eye worm) hypothetical protein 0.0015 0.0221 0.0098
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0221 0.0198
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.1129 0.1108
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1138 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.1129 0.1108
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.1138 0.1138
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0285 0.0262
Brugia malayi Bromodomain containing protein 0.0038 0.1234 0.1234
Schistosoma mansoni hypothetical protein 0.0015 0.0221 0.0343
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.1032 0.1032
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.4812 0.4747
Schistosoma mansoni zinc finger protein 0.0015 0.0206 0.0317
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0639 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.6805 0.6797
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1731 0.1627
Schistosoma mansoni alpha glucosidase 0.0036 0.1138 0.1933
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0312 0.019
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0639 0.5078
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0603 0.1006
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0445 0.0324
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.4812 0.4747
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0221 0.0198
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0017 0.0313 0.029
Onchocerca volvulus 0.0093 0.3735 1
Schistosoma mansoni bromodomain containing protein 0.0064 0.2424 0.4163
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0313 0.0502
Brugia malayi Glycosyl hydrolases family 31 protein 0.0013 0.0124 0.0124
Schistosoma mansoni cpg binding protein 0.0032 0.0965 0.1632
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1731 0.1731
Echinococcus multilocularis GPCR, family 2 0.0015 0.0221 0.0198
Brugia malayi PHD-finger family protein 0.0026 0.0709 0.0709
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0221 0.0198
Loa Loa (eye worm) hypothetical protein 0.0017 0.0313 0.0191
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0806 0.069
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.1138 1
Brugia malayi CXXC zinc finger family protein 0.0028 0.0806 0.0806
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.1138 1
Echinococcus granulosus GPCR family 2 0.0015 0.0221 0.0198
Toxoplasma gondii histone lysine methyltransferase SET1 0.0056 0.206 1
Brugia malayi hypothetical protein 0.0025 0.0639 0.0639
Leishmania major hypothetical protein, conserved 0.0015 0.0206 0.0808
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0221 0.0221
Echinococcus multilocularis survival motor neuron protein 1 0.023 1 1
Brugia malayi Bromodomain containing protein 0.0075 0.2948 0.2948
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0603 0.0581
Schistosoma mansoni hypothetical protein 0.0047 0.166 0.2837
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.1138 1
Schistosoma mansoni cpg binding protein 0.0028 0.0806 0.1357
Schistosoma mansoni hypothetical protein 0.0015 0.0221 0.0343
Echinococcus granulosus cpg binding protein 0.0032 0.0965 0.0944
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.1138 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1731 0.1731
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0639 0.5078
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0285 0.0453
Onchocerca volvulus 0.0047 0.166 0.4253
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.1138 0.3512
Schistosoma mansoni survival motor neuron protein 0.0047 0.166 0.2837
Echinococcus multilocularis zinc finger protein 0.0021 0.0471 0.0448
Echinococcus multilocularis lysosomal alpha glucosidase 0.016 0.6805 0.6797
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.1138 0.1118
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0603 0.0581
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.3594 0.6191
Schistosoma mansoni hypothetical protein 0.0015 0.0221 0.0343
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.2264 0.2246
Schistosoma mansoni hypothetical protein 0.0015 0.0206 0.0317
Schistosoma mansoni hypothetical protein 0.0015 0.0221 0.0343
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.1138 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.3594 0.3594
Schistosoma mansoni alpha-glucosidase 0.0138 0.5791 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0017 0.0313 0.029
Echinococcus multilocularis cpg binding protein 0.0032 0.0965 0.0944
Trypanosoma cruzi ISWI complex protein 0.0015 0.0206 0.0808
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.1138 0.1027
Brugia malayi Glycosyl hydrolases family 31 protein 0.016 0.6805 0.6805
Echinococcus granulosus survival motor neuron protein 1 0.023 1 1
Echinococcus granulosus lysosomal alpha glucosidase 0.016 0.6805 0.6797
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.1138 1
Schistosoma mansoni cpg binding protein 0.0032 0.0965 0.1632
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.1138 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0221 0.0221
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0221 0.0098
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.1138 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.1731 0.1627
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0639 0.5078
Trypanosoma brucei ISWI complex protein 0.0015 0.0206 0.0808
Schistosoma mansoni hypothetical protein 0.002 0.0445 0.0731
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.1138 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.1138 0.1118
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.3594 0.3579
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0313 0.0502
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0285 0.0453
Loa Loa (eye worm) hypothetical protein 0.0069 0.2684 0.2592
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.016 0.6805 0.6765
Loa Loa (eye worm) hypothetical protein 0.0025 0.0639 0.0521
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0285 0.0262
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.3594 0.6191
Schistosoma mansoni zinc finger protein 0.0021 0.0471 0.0776
Schistosoma mansoni alpha-glucosidase 0.0138 0.5791 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.2245 0.3853
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0639 0.5
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.1138 1
Echinococcus granulosus zinc finger protein 0.0021 0.0471 0.0448
Onchocerca volvulus 0.0028 0.0806 0.1889
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.3594 0.3513
Loa Loa (eye worm) hypothetical protein 0.004 0.1343 0.1234

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.333 uM DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 900, in vitro ChEMBL. No reference
IC50 (functional) = 0.681 uM DNDI DNDI. No reference
IC50 (functional) = 2.02 uM DNDI: Inhibition of the malaria parasite Plasmodium falciparum, in vitro ChEMBL. No reference
IC50 (functional) = 31.2 uM DNDI: Inhibition of Chagas Disease parasite Trypanosoma cruzi (Tulahuen LacZ, Clone C4), in vitro. ChEMBL. No reference
IC50 > 41.67 uM DNDI: Cytotoxicity against human MRC-5 lung fibroblast cells. ChEMBL. No reference
IC50 (functional) = 83.9 uM DNDI: Inhibition of formation of Leishmania donovani (strain MHOM/ET/67/L82) axenic amastigotes, in vitro. ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

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

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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