Detailed information for compound 1825508

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 365.426 | Formula: C21H23N3O3
  • H donors: 1 H acceptors: 2 LogP: 2.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)N1CCN(CC1)c1ccc(cc1)NC(=O)/C=C/c1ccccc1
  • InChi: 1S/C21H23N3O3/c1-27-21(26)24-15-13-23(14-16-24)19-10-8-18(9-11-19)22-20(25)12-7-17-5-3-2-4-6-17/h2-12H,13-16H2,1H3,(H,22,25)/b12-7+
  • InChiKey: HUMWYIFYDKTARE-KPKJPENVSA-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
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.1531 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0068 0.0232 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.1531 1 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.0862 0.0844
Loa Loa (eye worm) carbonic anhydrase 3 0.0595 0.375 0.3743
Loa Loa (eye worm) hypothetical protein 0.0039 0.0035 0.0014
Trypanosoma cruzi polo-like protein kinase, putative 0.0068 0.0232 0.062
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0035 0.0014
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0595 0.375 0.3737
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0595 0.375 1
Schistosoma mansoni hypothetical protein 0.0182 0.0994 0.098
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0035 0.1139
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0035 0.002
Schistosoma mansoni carbonic anhydrase 0.0264 0.1537 0.1524
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0035 0.1139
Trypanosoma brucei carbonic anhydrase-like protein 0.0595 0.375 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0042 0.006 0.0425
Loa Loa (eye worm) hypothetical protein 0.1528 0.9983 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0238 0.1365 0.364
Echinococcus multilocularis carbonic anhydrase 0.0264 0.1537 0.1508
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0042 0.006 0.0025
Giardia lamblia Kinase, PLK 0.0068 0.0232 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0264 0.1537 0.1519
Brugia malayi beta-lactamase family protein 0.0039 0.0035 0.0014
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0042 0.006 0.0025
Loa Loa (eye worm) hypothetical protein 0.0264 0.1537 0.1522
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0113 0.0528 0.1409
Trypanosoma brucei polo-like protein kinase 0.0068 0.0232 0.062
Trichomonas vaginalis esterase, putative 0.0039 0.0035 0.1139
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0068 0.0232 0.0198
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0247 0.1429 1
Schistosoma mansoni carbonic anhydrase-related 0.0264 0.1537 0.1524
Toxoplasma gondii aldehyde dehydrogenase 0.0042 0.006 0.018
Loa Loa (eye worm) hypothetical protein 0.0264 0.1537 0.1522
Schistosoma mansoni protein kinase 0.1531 1 1
Plasmodium falciparum carbonic anhydrase 0.0264 0.1537 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0463 0.2871 0.7656
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0068 0.0232 0.0212
Schistosoma mansoni aldehyde dehydrogenase 0.0042 0.006 0.0044
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0068 0.0232 0.0198
Echinococcus multilocularis geminin 0.0182 0.0994 0.0962
Schistosoma mansoni hypothetical protein 0.0264 0.1537 0.1524
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0595 0.375 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0042 0.006 0.0176
Brugia malayi beta-lactamase 0.0039 0.0035 0.0014
Loa Loa (eye worm) STE/STE11/ASK protein kinase 0.0463 0.2871 0.2861
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0135 0.0114
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0595 0.375 0.3741
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0035 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0264 0.1537 0.1522
Mycobacterium leprae Probable lipase LipE 0.0039 0.0035 0.5
Echinococcus granulosus carbonic anhydrase II 0.0595 0.375 0.3728
Echinococcus granulosus geminin 0.0182 0.0994 0.0962
Schistosoma mansoni hypothetical protein 0.0182 0.0994 0.098
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0041 0.0049 0.013
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0035 0.0014
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0135 0.0114
Echinococcus granulosus carbonic anhydrase 0.0264 0.1537 0.1508
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0238 0.1365 0.364
Loa Loa (eye worm) hypothetical protein 0.0039 0.0035 0.0014
Onchocerca volvulus 0.0163 0.0862 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0068 0.0232 0.0211
Mycobacterium ulcerans aldehyde dehydrogenase 0.0042 0.006 0.0425
Echinococcus multilocularis carbonic anhydrase II 0.0595 0.375 0.3728
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0035 0.1139
Trichomonas vaginalis CAMK family protein kinase 0.0068 0.0232 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0595 0.375 0.3737
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0264 0.1537 0.1519
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0035 0.0094
Mycobacterium tuberculosis Conserved hypothetical protein 0.0125 0.0613 0.4147
Trichomonas vaginalis CAMK family protein kinase 0.0068 0.0232 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0068 0.0232 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0068 0.0232 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0035 0.0014
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0463 0.2871 0.7656
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0035 0.002
Leishmania major mitochondrial DNA polymerase beta 0.0238 0.1365 0.3579
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0035 0.0094
Trichomonas vaginalis CAMK family protein kinase 0.0068 0.0232 1
Echinococcus multilocularis carbonic anhydrase 0.0264 0.1537 0.1508
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0238 0.1365 0.364
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0595 0.375 0.3741
Schistosoma mansoni protein kinase 0.1531 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0035 0.1139
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0264 0.1537 0.1519
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0113 0.0528 0.1327
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0068 0.0232 0.0531
Echinococcus granulosus carbonic anhydrase 0.0264 0.1537 0.1508
Loa Loa (eye worm) hypothetical protein 0.0461 0.2855 0.2844
Loa Loa (eye worm) hypothetical protein 0.0264 0.1537 0.1522
Echinococcus multilocularis carbonic anhydrase 0.0264 0.1537 0.1508
Brugia malayi hypothetical protein 0.0163 0.0862 0.0843
Trichomonas vaginalis CAMK family protein kinase 0.0068 0.0232 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0042 0.006 0.0425
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0264 0.1537 0.1519
Loa Loa (eye worm) hypothetical protein 0.0039 0.0035 0.0014
Loa Loa (eye worm) beta-lactamase 0.0039 0.0035 0.0014
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0135 0.0114
Loa Loa (eye worm) hypothetical protein 0.0039 0.0035 0.0014
Schistosoma mansoni carbonic anhydrase-related 0.0264 0.1537 0.1524
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0264 0.1537 0.1519
Trichomonas vaginalis CAMK family protein kinase 0.0068 0.0232 1
Mycobacterium ulcerans hypothetical protein 0.0125 0.0613 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0068 0.0232 0.2384
Toxoplasma gondii ABC1 family protein 0.0039 0.0035 0.0016
Schistosoma mansoni hypothetical protein 0.0037 0.0021 0.0006
Trypanosoma cruzi polo-like protein kinase, putative 0.0068 0.0232 0.062
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0035 0.1139
Schistosoma mansoni serine/threonine protein kinase 0.0068 0.0232 0.0217
Echinococcus granulosus carbonic anhydrase 0.0264 0.1537 0.1508
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0035 0.0094
Toxoplasma gondii hypothetical protein 0.0264 0.1537 1
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0035 0.5
Leishmania major carbonic anhydrase-like protein 0.0595 0.375 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0595 0.375 0.3743
Loa Loa (eye worm) hypothetical protein 0.0039 0.0035 0.0014
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0042 0.006 0.0066
Schistosoma mansoni aldehyde dehydrogenase 0.0042 0.006 0.0044
Loa Loa (eye worm) hypothetical protein 0.0054 0.0135 0.0114
Brugia malayi beta-lactamase family protein 0.0039 0.0035 0.0014
Schistosoma mansoni carbonic anhydrase-related 0.0264 0.1537 0.1524
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0113 0.0528 0.1409

Activities

No activities found for this compound.

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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