Detailed information for compound 1028618

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.542 | Formula: C26H30N4O2
  • H donors: 2 H acceptors: 3 LogP: 4.24 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cccc(c1)CN(C1CCN(CC1)c1nccc(c1)NC(=O)c1cccc(c1)C)C
  • InChi: 1S/C26H30N4O2/c1-19-5-3-7-21(15-19)26(32)28-22-9-12-27-25(17-22)30-13-10-23(11-14-30)29(2)18-20-6-4-8-24(31)16-20/h3-9,12,15-17,23,31H,10-11,13-14,18H2,1-2H3,(H,27,28,32)
  • InChiKey: PECONGKJKFKUKM-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
Trypanosoma cruzi pyruvate kinase 2, putative 0.0072 0.3238 1
Echinococcus granulosus pyruvate kinase 0.0072 0.3238 0.3149
Trypanosoma cruzi trypanothione reductase, putative 0.0053 0.2053 0.3923
Echinococcus multilocularis lamin 0.003 0.0657 0.0534
Echinococcus granulosus pyruvate kinase 0.0037 0.108 0.0963
Brugia malayi Pyruvate kinase, muscle isozyme 0.0072 0.3238 0.3138
Leishmania major trypanothione reductase 0.0053 0.2053 0.3923
Loa Loa (eye worm) hypothetical protein 0.005 0.1896 0.1896
Schistosoma mansoni alpha glucosidase 0.004 0.1288 0.1282
Schistosoma mansoni pyruvate kinase 0.0037 0.108 0.1051
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1786 0.1678
Loa Loa (eye worm) hypothetical protein 0.0042 0.1402 0.1402
Loa Loa (eye worm) pyruvate kinase 0.0072 0.3238 0.3238
Echinococcus granulosus neutral alpha glucosidase AB 0.004 0.1288 0.1174
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0134 0.7043 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0182 1 1
Echinococcus multilocularis pyruvate kinase 0.0072 0.3238 0.3149
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0657 0.0519
Brugia malayi PHD-finger family protein 0.0027 0.0491 0.0351
Echinococcus multilocularis pyruvate kinase 0.0072 0.3238 0.3149
Trypanosoma brucei pyruvate kinase 1, putative 0.0072 0.3238 1
Echinococcus multilocularis pyruvate kinase 0.0037 0.108 0.0963
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0134 0.7043 1
Schistosoma mansoni lamin 0.003 0.0657 0.0583
Plasmodium vivax thioredoxin reductase, putative 0.0053 0.2053 0.451
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1786 0.1833
Toxoplasma gondii thioredoxin reductase 0.0053 0.2053 0.451
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.1786 0.1678
Brugia malayi intermediate filament protein 0.003 0.0657 0.0519
Loa Loa (eye worm) hypothetical protein 0.0078 0.3594 0.3594
Chlamydia trachomatis pyruvate kinase 0.0072 0.3238 0.5
Leishmania major pyruvate kinase 0.0072 0.3238 1
Echinococcus multilocularis musashi 0.003 0.0657 0.0534
Schistosoma mansoni hypothetical protein 0.0023 0.0201 0.0079
Loa Loa (eye worm) hypothetical protein 0.003 0.0623 0.0623
Brugia malayi Glycosyl hydrolases family 31 protein 0.004 0.1288 0.116
Brugia malayi glutathione reductase 0.0053 0.2053 0.1936
Schistosoma mansoni intermediate filament proteins 0.003 0.0657 0.0583
Plasmodium vivax pyruvate kinase, putative 0.0072 0.3238 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0657 0.0657
Echinococcus multilocularis pyruvate kinase 0.0037 0.108 0.0963
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1786 0.1833
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.033 0.0222
Plasmodium falciparum pyruvate kinase 0.0072 0.3238 1
Leishmania major pyruvate kinase 0.0072 0.3238 1
Schistosoma mansoni lamin 0.003 0.0657 0.0583
Loa Loa (eye worm) thioredoxin reductase 0.0053 0.2053 0.2053
Loa Loa (eye worm) hypothetical protein 0.0072 0.3238 0.3238
Brugia malayi Bromodomain containing protein 0.0083 0.3883 0.3793
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0066 0.2847 0.2753
Loa Loa (eye worm) intermediate filament protein 0.003 0.0657 0.0657
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.1237 0.1122
Echinococcus granulosus lysosomal alpha glucosidase 0.0182 1 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.033 0.0204
Trichomonas vaginalis pyruvate kinase, putative 0.0072 0.3238 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0121 0.6216 0.8342
Schistosoma mansoni pyruvate kinase 0.0072 0.3238 0.344
Echinococcus granulosus lamin dm0 0.003 0.0657 0.0534
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1786 0.1678
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0134 0.7043 1
Loa Loa (eye worm) pyruvate kinase 0.0072 0.3238 0.3238
Plasmodium falciparum glutathione reductase 0.0053 0.2053 0.451
Schistosoma mansoni pyruvate kinase 0.0072 0.3238 0.344
Schistosoma mansoni bromodomain containing protein 0.007 0.309 0.3276
Echinococcus multilocularis pyruvate kinase 0.0057 0.2304 0.2203
Brugia malayi Pyruvate kinase, M2 isozyme 0.0072 0.3238 0.3138
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.1786 0.1665
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.1237 0.1122
Schistosoma mansoni alpha-glucosidase 0.0157 0.8441 0.9197
Echinococcus multilocularis neutral alpha glucosidase AB 0.004 0.1288 0.1174
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0121 0.6216 0.7826
Loa Loa (eye worm) glutathione reductase 0.0053 0.2053 0.2053
Echinococcus multilocularis lysosomal alpha glucosidase 0.0182 1 1
Echinococcus granulosus pyruvate kinase 0.0037 0.108 0.0963
Mycobacterium tuberculosis Probable reductase 0.0121 0.6216 0.8342
Toxoplasma gondii pyruvate kinase PyK1 0.0072 0.3238 1
Echinococcus granulosus pyruvate kinase 0.0037 0.108 0.0963
Echinococcus granulosus lamin 0.003 0.0657 0.0534
Trypanosoma brucei trypanothione reductase 0.0053 0.2053 0.3923
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.004 0.1288 0.0965
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.1786 0.1678
Giardia lamblia Pyruvate kinase 0.0072 0.3238 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.004 0.1288 0.1288
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0121 0.6216 0.8342
Loa Loa (eye worm) pyruvate kinase 0.0072 0.3238 0.3238
Trichomonas vaginalis pyruvate kinase, putative 0.0072 0.3238 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.1786 0.1833
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0657 0.0657
Onchocerca volvulus 0.0105 0.5279 1
Schistosoma mansoni alpha-glucosidase 0.0157 0.8441 0.9197
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0072 0.3238 0.2375
Onchocerca volvulus Pyruvate kinase homolog 0.0072 0.3238 0.5584
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0121 0.6216 0.8342
Echinococcus granulosus pyruvate kinase 0.0072 0.3238 0.3149
Mycobacterium ulcerans pyruvate kinase 0.0072 0.3238 0.5
Trypanosoma brucei pyruvate kinase 1 0.0072 0.3238 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.033 0.0204
Brugia malayi Thioredoxin reductase 0.0053 0.2053 0.1936
Loa Loa (eye worm) hypothetical protein 0.0047 0.1692 0.1692
Loa Loa (eye worm) hypothetical protein 0.0045 0.1563 0.1563
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053 0.2053 0.1949
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0066 0.2847 0.2753
Mycobacterium tuberculosis Probable dehydrogenase 0.0121 0.6216 0.8342
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0121 0.6216 0.8342
Onchocerca volvulus Pyruvate kinase homolog 0.0072 0.3238 0.5584
Echinococcus granulosus intermediate filament protein 0.003 0.0657 0.0534
Onchocerca volvulus Pyruvate kinase homolog 0.0072 0.3238 0.5584
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0201 0.0201
Brugia malayi Bromodomain containing protein 0.0042 0.1398 0.1271
Loa Loa (eye worm) pyruvate kinase-PB 0.005 0.1896 0.1896
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.1786 0.1786
Echinococcus multilocularis lysosomal alpha glucosidase 0.0182 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0134 0.7043 1
Plasmodium falciparum thioredoxin reductase 0.0053 0.2053 0.451
Entamoeba histolytica pyruvate kinase, putative 0.005 0.1896 1
Echinococcus multilocularis pyruvate kinase 0.0037 0.108 0.0963
Echinococcus multilocularis lamin dm0 0.003 0.0657 0.0534
Echinococcus granulosus thioredoxin glutathione reductase 0.0053 0.2053 0.1949
Trypanosoma cruzi pyruvate kinase 2, putative 0.0072 0.3238 1
Plasmodium vivax glutathione reductase, putative 0.0053 0.2053 0.451

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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