Detailed information for compound 974744

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.428 | Formula: C20H23N5O3
  • H donors: 0 H acceptors: 4 LogP: 2.77 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccccc1OC1C(CCCC1Cn1cncc1)Cn1cncc1
  • InChi: 1S/C20H23N5O3/c26-25(27)18-6-1-2-7-19(18)28-20-16(12-23-10-8-21-14-23)4-3-5-17(20)13-24-11-9-22-15-24/h1-2,6-11,14-17,20H,3-5,12-13H2
  • InChiKey: RHRSDNZBNPXJIS-UHFFFAOYSA-N  

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
Schistosoma mansoni hepatoma derived growth factor 0.0009 0.0097 0.0166
Echinococcus granulosus PWWP domain containing protein 2A 0.0009 0.0097 0.0696
Echinococcus multilocularis hepatoma derived growth factor protein 0.0009 0.0097 0.0696
Schistosoma mansoni biogenic amine (5HT) receptor 0.0008 0.0059 0.0102
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.0059 0.0102
Schistosoma mansoni histamine h1 receptor 0.0008 0.0059 0.0102
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0233 0.9781
Schistosoma mansoni opsin-like receptor 0.0008 0.0059 0.0102
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0008 0.0059 0.0102
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0.0233 0.5268
Schistosoma mansoni myosin xvIII 0.0008 0.0059 0.0102
Brugia malayi PWWP domain containing protein 0.0009 0.0097 0.0038
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0233 0.321
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0233 0.9781
Schistosoma mansoni amine GPCR 0.0008 0.0059 0.0102
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0008 0.0059 0.0102
Schistosoma mansoni glutaminase 0.0269 0.5823 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0008 0.0059 0.0102
Schistosoma mansoni biogenic amine receptor 0.0008 0.0059 0.0102
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0105 0.4422
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0008 0.0059 0.0102
Schistosoma mansoni amine GPCR 0.0008 0.0059 0.0102
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0233 0.321
Schistosoma mansoni hypothetical protein 0.0008 0.0059 0.0102
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0008 0.0059 0.0102
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.0233 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0233 1
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0008 0.0059 0.0102
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0016 0.0243 1
Schistosoma mansoni opsin-like receptor 0.0008 0.0059 0.0102
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0008 0.0059 0.0102
Schistosoma mansoni neuropeptide F-like receptor 0.0008 0.0059 0.0102
Schistosoma mansoni alpha-1 adrenergic receptor 0.0008 0.0059 0.0102
Loa Loa (eye worm) glutaminase 2 0.0269 0.5823 1
Echinococcus granulosus hepatoma derived growth factor protein 0.0009 0.0097 0.0696
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.0105 0.008
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0105 0.4422
Trichomonas vaginalis DNA helicase recq1, putative 0.0024 0.0411 0.0429
Loa Loa (eye worm) hypothetical protein 0.0009 0.0097 0.0066
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0008 0.0059 0.0102
Brugia malayi Bloom's syndrome protein homolog 0.0024 0.0411 0.0354
Brugia malayi isocitrate dehydrogenase 0.0016 0.0233 0.0175
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0233 0.0401
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0233 0.321
Brugia malayi hypothetical protein 0.0009 0.0097 0.0038
Loa Loa (eye worm) glutaminase 0.0269 0.5823 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.0059 0.0102
Entamoeba histolytica hypothetical protein 0.0009 0.0097 0.5744
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.001 0.0105 0.0854
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0008 0.0059 0.0102
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.0059 0.0102
Echinococcus multilocularis bloom syndrome protein 0.0024 0.0411 0.6493
Entamoeba histolytica recQ family helicase, putative 0.0013 0.0169 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.0238 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.0059 0.0102
Schistosoma mansoni biogenic amine (5HT) receptor 0.0008 0.0059 0.0102
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0008 0.0059 0.0102
Echinococcus multilocularis histone lysine N methyltransferase, H3 lysine 36 0.001 0.0121 0.1136
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0008 0.0059 0.0102
Schistosoma mansoni phd finger protein 0.0009 0.0097 0.0166
Echinococcus multilocularis PWWP domain containing protein 2A 0.0009 0.0097 0.0696
Schistosoma mansoni hypothetical protein 0.0009 0.0097 0.0166
Schistosoma mansoni hepatoma derived growth factor 0.0009 0.0097 0.0166
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.0411 0.0429
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0169 0.5266
Schistosoma mansoni neuropeptide receptor 0.0008 0.0059 0.0102
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.0233 1
Schistosoma mansoni blooms syndrome DNA helicase 0.0019 0.0302 0.0518
Mycobacterium ulcerans glutaminase 0.0269 0.5823 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0233 1
Schistosoma mansoni neuropeptide receptor 0.0008 0.0059 0.0102
Giardia lamblia Sgs1 DNA helicase, putative 0.001 0.0105 0.5
Echinococcus multilocularis histone lysine N methyltransferase NSD3 0.0032 0.0602 1
Schistosoma mansoni amine GPCR 0.0008 0.0059 0.0102
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0233 0.0175
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0008 0.0059 0.0102
Trichomonas vaginalis glutaminase, putative 0.0269 0.5823 1
Echinococcus granulosus histone lysine N methyltransferase H3 lysine 36 0.001 0.0121 0.1136
Schistosoma mansoni SET domain protein 0.0032 0.0602 0.1033
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.0059 0.0102
Schistosoma mansoni opsin-like receptor 0.0008 0.0059 0.0102
Echinococcus granulosus peregrin 0.0009 0.0097 0.0696
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0169 0.5266
Schistosoma mansoni amine GPCR 0.0008 0.0059 0.0102
Onchocerca volvulus 0.0009 0.0097 1
Schistosoma mansoni growth hormone secretagogue receptor 0.0008 0.0059 0.0102
Echinococcus granulosus PWWP domain containing protein 2A 0.0009 0.0097 0.0696
Echinococcus granulosus ATP dependent DNA helicase Q5 0.001 0.0105 0.0854
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.001 0.0105 0.0854
Loa Loa (eye worm) hypothetical protein 0.001 0.0105 0.008
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.0059 0.0102
Schistosoma mansoni neuropeptide f receptor 76f 0.0008 0.0059 0.0102
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.0059 0.0102
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0233 1
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0169 0.5266
Schistosoma mansoni neuropeptide receptor 0.0008 0.0059 0.0102
Schistosoma mansoni hypothetical protein 0.0009 0.0097 0.0166
Schistosoma mansoni hypothetical protein 0.0009 0.0097 0.0166
Schistosoma mansoni biogenic amine receptor 0.0008 0.0059 0.0102
Schistosoma mansoni amine GPCR 0.0008 0.0059 0.0102
Schistosoma mansoni neuropeptide receptor 0.0008 0.0059 0.0102
Echinococcus multilocularis peregrin 0.0009 0.0097 0.0696
Schistosoma mansoni hypothetical protein 0.0008 0.0059 0.0102
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0008 0.0059 0.0102
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.0059 0.0102
Brugia malayi hypothetical protein 0.0009 0.0097 0.0038
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.0348 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0008 0.0059 0.0102
Loa Loa (eye worm) RecQ helicase 0.0024 0.0411 0.0611
Echinococcus multilocularis PWWP domain containing protein 2A 0.0009 0.0097 0.0696
Schistosoma mansoni DNA helicase recq1 0.001 0.0105 0.0181
Echinococcus granulosus ATP dependent DNA helicase Q1 0.001 0.0105 0.0854
Schistosoma mansoni biogenic amine receptor 0.0008 0.0059 0.0102
Brugia malayi glutaminase DH11.1 0.0269 0.5823 0.5798
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0105 0.0047
Loa Loa (eye worm) hypothetical protein 0.0119 0.2513 0.4257
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0233 0.321
Schistosoma mansoni DNA helicase recq5 0.001 0.0105 0.0181
Echinococcus granulosus histone lysine N methyltransferase NSD3 0.0032 0.0602 1
Onchocerca volvulus 0.0009 0.0097 1
Toxoplasma gondii hypothetical protein 0.0009 0.0097 0.4064
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.0233 0.5
Loa Loa (eye worm) PWWP domain-containing protein 0.0009 0.0097 0.0066
Echinococcus granulosus bloom syndrome protein 0.0024 0.0411 0.6493
Schistosoma mansoni hypothetical protein 0.0008 0.0059 0.0102
Schistosoma mansoni hypothetical protein 0.0008 0.0059 0.0102
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0233 0.321
Schistosoma mansoni neuropeptide F-like receptor 0.0008 0.0059 0.0102
Schistosoma mansoni SET domain protein 0.001 0.0121 0.0207
Schistosoma mansoni adenoreceptor 0.0008 0.0059 0.0102
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.0105 0.0047
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0233 0.321
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0233 0.0302

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 69.39 ug ml-1 Cytotoxicity against mouse J774A1 cells after 48 hrs by Geimsa staining method ChEMBL. 19091566
IC50 (functional) = 2.437 ug ml-1 Antileishmanial activity against Leishmania donovani intracellular amastigotes infected in mouse J774A1 cells after 48 hrs by luciferase activity-based drug susceptibility assay ChEMBL. 19091566
IC50 (functional) = 9.57 ug ml-1 Antileishmanial activity against Leishmania donovani extracellular promastigotes after 72 hrs by luciferase activity-based drug susceptibility assay ChEMBL. 19091566
Inhibition (functional) = 100 % Antileishmanial activity against Leishmania donovani extracellular promastigotes at 10 ug/ml after 72 hrs by luciferase activity-based drug susceptibility assay ChEMBL. 19091566
Inhibition (functional) = 100 % Antileishmanial activity against Leishmania donovani intracellular amastigotes infected in mouse J774A1 cells at 10 ug/ml after 48 hrs by luciferase activity-based drug susceptibility assay ChEMBL. 19091566

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania donovani ChEMBL23 19091566

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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