Detailed information for compound 1039899

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.427 | Formula: C22H21FN4O
  • H donors: 2 H acceptors: 3 LogP: 4.13 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCCNc1ccc2n(c1)c(c1ccncc1)c(n2)c1ccc(cc1)F
  • InChi: 1S/C22H21FN4O/c23-18-5-3-16(4-6-18)21-22(17-9-12-24-13-10-17)27-15-19(7-8-20(27)26-21)25-11-1-2-14-28/h3-10,12-13,15,25,28H,1-2,11,14H2
  • InChiKey: RAMCVQVSXGVGAR-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
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0067 0.0067
Echinococcus granulosus thioredoxin glutathione reductase 0.0037 0.1923 0.2275
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0094 0.578 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0013 0.0233 0.0187
Loa Loa (eye worm) thioredoxin reductase 0.0037 0.1889 0.1834
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0.0233 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0013 0.0233 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0067 0.0067
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0094 0.578 1
Brugia malayi ecdysteroid receptor 0.001 0.0067 0.0067
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0067 0.0067
Loa Loa (eye worm) hypothetical protein 0.0155 1 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0084 0.5135 0.8837
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2419 0.2652
Trypanosoma brucei trypanothione reductase 0.0037 0.1889 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0094 0.578 1
Onchocerca volvulus 0.0155 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0037 0.1923 0.2093
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2419 0.2884
Mycobacterium tuberculosis Probable dehydrogenase 0.0084 0.5135 0.8837
Trypanosoma cruzi trypanothione reductase, putative 0.0037 0.1889 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0067 0.0067
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0013 0.0233 0.5
Toxoplasma gondii thioredoxin reductase 0.0037 0.1889 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0067 0.0067
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0067 0.0067
Treponema pallidum NADH oxidase 0.0013 0.0233 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0013 0.0233 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0067 0.0067
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0067 0.0067
Giardia lamblia NADH oxidase lateral transfer candidate 0.0013 0.0233 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0084 0.5135 0.8837
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0129 0.8224 0.9197
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.2419 0.2419
Brugia malayi MH2 domain containing protein 0.0123 0.7765 0.7765
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0067 0.0067
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0084 0.5135 0.8837
Plasmodium vivax thioredoxin reductase, putative 0.0037 0.1889 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0067 0.0067
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0067 0.0067
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0013 0.0233 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.2419 0.2652
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.7765 0.775
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.2419 0.2884
Brugia malayi steroid hormone receptor 0.001 0.0067 0.0067
Schistosoma mansoni hypothetical protein 0.0129 0.8224 0.9197
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0067 0.0067
Brugia malayi nuclear receptor NHR-88 0.001 0.0067 0.0067
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0013 0.0233 0.0187
Leishmania major trypanothione reductase 0.0037 0.1889 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0013 0.0233 0.5
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0094 0.578 1
Mycobacterium tuberculosis Probable reductase 0.0084 0.5135 0.8837
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0013 0.0233 0.0204
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0067 0.0067
Plasmodium falciparum thioredoxin reductase 0.0037 0.1889 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0129 0.8224 1
Schistosoma mansoni thyroid hormone receptor 0.014 0.8936 1
Loa Loa (eye worm) glutathione reductase 0.0037 0.1889 0.1834
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2419 0.2652
Echinococcus multilocularis thyroid hormone receptor alpha 0.014 0.8936 1
Brugia malayi glutathione reductase 0.0037 0.1889 0.1889
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.2419 0.2368
Plasmodium falciparum glutathione reductase 0.0037 0.1889 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2419 0.2652
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0013 0.0233 0.0233
Trichomonas vaginalis mercuric reductase, putative 0.0013 0.0233 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.7765 0.775
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.2419 0.2652
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0013 0.0233 0.5
Brugia malayi nuclear hormone receptor 0.001 0.0067 0.0067
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0037 0.1889 0.2985
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0067 0.0067
Brugia malayi Thioredoxin reductase 0.0037 0.1889 0.1889
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0067 0.0067
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0084 0.5135 0.8837
Schistosoma mansoni thyroid hormone receptor 0.014 0.8936 1
Plasmodium vivax glutathione reductase, putative 0.0037 0.1889 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0067 0.0067

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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