Detailed information for compound 225526

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 282.383 | Formula: C17H22N4
  • H donors: 2 H acceptors: 1 LogP: 3.08 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCCNc1[nH]cc(c2c1c1ccccc1n2)C)C
  • InChi: 1S/C17H22N4/c1-12-11-19-17(18-9-6-10-21(2)3)15-13-7-4-5-8-14(13)20-16(12)15/h4-5,7-8,11,18-19H,6,9-10H2,1-3H3
  • InChiKey: DCPMSTHZHSUORN-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 0.0018 0.003 0.003
Onchocerca volvulus 0.0018 0.003 0.003
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0048 0.0736 0.5
Loa Loa (eye worm) TK/ALK protein kinase 0.0018 0.003 0.003
Brugia malayi glutathione reductase 0.014 0.2871 0.2871
Brugia malayi galectin 0.0445 1 1
Echinococcus multilocularis Galectin, carbohydrate recognition domain 0.0445 1 1
Brugia malayi Galactoside-binding lectin family protein 0.0445 1 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0036 0.0435 0.0435
Plasmodium falciparum glutathione reductase 0.014 0.2871 1
Brugia malayi Thioredoxin reductase 0.014 0.2871 0.2871
Leishmania major trypanothione reductase 0.014 0.2871 1
Brugia malayi Galactoside-binding lectin family protein 0.0445 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0109 0.2146 0.2146
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0048 0.0736 0.5
Onchocerca volvulus Galectin homolog 0.0445 1 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0048 0.0736 0.0736
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0048 0.0736 0.5
Treponema pallidum NADH oxidase 0.0048 0.0736 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.2146 0.2146
Loa Loa (eye worm) hypothetical protein 0.0445 1 1
Loa Loa (eye worm) hypothetical protein 0.0445 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.014 0.2871 1
Plasmodium falciparum thioredoxin reductase 0.014 0.2871 1
Loa Loa (eye worm) galectin 0.0445 1 1
Schistosoma mansoni hypothetical protein 0.0018 0.003 0.003
Brugia malayi Trypsin family protein 0.0109 0.2146 0.2146
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0048 0.0736 0.0736
Schistosoma mansoni hypothetical protein 0.0018 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0109 0.2146 0.2146
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0115 0.2293 0.2293
Trypanosoma brucei trypanothione reductase 0.014 0.2871 1
Onchocerca volvulus Galectin homolog 0.0445 1 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0048 0.0736 0.5
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0445 1 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0048 0.0736 0.0708
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0036 0.0435 0.0435
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0018 0.003 0.003
Brugia malayi galectin 0.0445 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0048 0.0736 0.5
Brugia malayi Galactoside-binding lectin family protein 0.0445 1 1
Loa Loa (eye worm) thioredoxin reductase 0.014 0.2871 0.2871
Trichomonas vaginalis glutathione reductase, putative 0.0048 0.0736 0.5
Onchocerca volvulus 0.0109 0.2146 0.2146
Echinococcus granulosus Galectin carbohydrate recognition domain 0.0445 1 1
Onchocerca volvulus 0.01 0.1937 0.1937
Onchocerca volvulus 0.0018 0.003 0.003
Loa Loa (eye worm) galectin 0.0445 1 1
Loa Loa (eye worm) glutathione reductase 0.014 0.2871 0.2871
Plasmodium vivax glutathione reductase, putative 0.014 0.2871 1
Brugia malayi Protein kinase domain containing protein 0.0018 0.003 0.003
Toxoplasma gondii thioredoxin reductase 0.014 0.2871 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.014 0.2871 0.2849
Giardia lamblia NADH oxidase lateral transfer candidate 0.0048 0.0736 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0048 0.0736 0.5
Schistosoma mansoni galectin 0.0445 1 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0048 0.0736 0.0708
Loa Loa (eye worm) hypothetical protein 0.0445 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0048 0.0736 0.5
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0445 1 1
Echinococcus granulosus thioredoxin glutathione reductase 0.014 0.2871 0.2849
Plasmodium vivax thioredoxin reductase, putative 0.014 0.2871 1
Loa Loa (eye worm) galactoside-binding lectin family protein 0.0445 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.014 0.2871 1
Trichomonas vaginalis mercuric reductase, putative 0.0048 0.0736 0.5
Brugia malayi hypothetical protein 0.0018 0.003 0.003

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 0.16 uM Ability to reduce the cell count to 50% in L1210 culture cells ChEMBL. 3339609
ID50 (functional) = 0.16 uM Ability to reduce the cell count to 50% in L1210 culture cells ChEMBL. 3339609
K aff (binding) = 130000 M-1 Apparent DNA affinity constant ChEMBL. 3339609
T/C (functional) Toxic 0 % Antitumour activity against P388 leukemia in mice at a dose of 50 mg/kg administered intraperitoneally for 5 days ChEMBL. 3339609
T/C (functional) = 129 % Antitumour activity against P388 leukemia in mice at a dose of 10 mg/kg administered intraperitoneally for 5 days ChEMBL. 3339609
T/C (functional) = 129 % Antitumour activity against P388 leukemia in mice at a dose of 10 mg/kg administered intraperitoneally for 5 days ChEMBL. 3339609

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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