Detailed information for compound 989229

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.552 | Formula: C23H31N9O
  • H donors: 2 H acceptors: 5 LogP: 1.64 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)Cc1nnc(o1)c1cnc(nc1NCC1CC1)NCCc1ccncc1
  • InChi: 1S/C23H31N9O/c1-31-10-12-32(13-11-31)16-20-29-30-22(33-20)19-15-27-23(28-21(19)26-14-18-2-3-18)25-9-6-17-4-7-24-8-5-17/h4-5,7-8,15,18H,2-3,6,9-14,16H2,1H3,(H2,25,26,27,28)
  • InChiKey: NCBRHWCSABHGQI-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
Schistosoma mansoni smad1 5 8 and 0.0027 0.033 0.1028
Brugia malayi MH2 domain containing protein 0.0027 0.033 0.033
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.05 0.1556
Brugia malayi Isocitrate dehydrogenase 0.0117 0.2726 0.2726
Echinococcus multilocularis tar DNA binding protein 0.0135 0.321 1
Echinococcus multilocularis GPCR, family 2 0.0033 0.05 0.1556
Brugia malayi MH1 domain containing protein 0.0027 0.033 0.033
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.05 0.1556
Brugia malayi Smad1 0.0027 0.033 0.033
Brugia malayi MH1 domain containing protein 0.0027 0.033 0.033
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0117 0.2726 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.2393 0.2393
Schistosoma mansoni smad1 5 8 and 0.0027 0.033 0.1028
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0135 0.321 0.321
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0027 0.033 0.1028
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0117 0.2726 1
Leishmania major hypothetical protein, conserved 0.0025 0.0285 0.1044
Loa Loa (eye worm) isocitrate dehydrogenase 0.0117 0.2726 0.2726
Echinococcus granulosus mothers against decapentaplegic 5 0.0027 0.033 0.1028
Loa Loa (eye worm) hypothetical protein 0.0104 0.2393 0.2393
Schistosoma mansoni smad 0.0027 0.033 0.1028
Brugia malayi RNA recognition motif domain containing protein 0.0135 0.321 0.321
Loa Loa (eye worm) Smad1 0.0027 0.033 0.033
Echinococcus granulosus Smad4 0.0027 0.033 0.1028
Schistosoma mansoni tar DNA-binding protein 0.0135 0.321 1
Toxoplasma gondii isocitrate dehydrogenase 0.0117 0.2726 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0027 0.033 0.1028
Schistosoma mansoni Smad4 0.0027 0.033 0.1028
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0117 0.2726 1
Echinococcus granulosus tar DNA binding protein 0.0135 0.321 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0117 0.2726 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0027 0.033 0.1028
Echinococcus granulosus smad 0.0027 0.033 0.1028
Schistosoma mansoni hypothetical protein 0.0033 0.05 0.1556
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.05 0.1556
Schistosoma mansoni hypothetical protein 0.0033 0.05 0.1556
Echinococcus multilocularis Smad4 0.0027 0.033 0.1028
Schistosoma mansoni tar DNA-binding protein 0.0135 0.321 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0117 0.2726 0.8492
Schistosoma mansoni hypothetical protein 0.0033 0.05 0.1556
Loa Loa (eye worm) hypothetical protein 0.0015 0.0014 0.0014
Entamoeba histolytica tartrate dehydrogenase, putative 0.0014 0 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0117 0.2726 0.8492
Brugia malayi MH2 domain containing protein 0.0027 0.033 0.033
Brugia malayi hypothetical protein 0.0025 0.0285 0.0285
Loa Loa (eye worm) nuclear factor I 0.0015 0.0014 0.0014
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.05 0.05
Schistosoma mansoni hypothetical protein 0.0071 0.1517 0.4724
Brugia malayi RNA binding protein 0.0135 0.321 0.321
Toxoplasma gondii isocitrate dehydrogenase 0.0117 0.2726 1
Echinococcus multilocularis smad 0.0027 0.033 0.1028
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.2393 0.2393
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.05 0.1556
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0027 0.033 0.1028
Brugia malayi MH1 domain containing protein 0.0015 0.0014 0.0014
Brugia malayi TAR-binding protein 0.0135 0.321 0.321
Loa Loa (eye worm) RNA binding protein 0.0135 0.321 0.321
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.2393 0.2393
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0014 0 0.5
Echinococcus granulosus GPCR family 2 0.0033 0.05 0.1556
Schistosoma mansoni tar DNA-binding protein 0.0135 0.321 1
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0014 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.05 0.05
Loa Loa (eye worm) transcription factor SMAD2 0.0391 1 1
Schistosoma mansoni tar DNA-binding protein 0.0135 0.321 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0027 0.033 0.033
Echinococcus multilocularis isocitrate dehydrogenase 0.0117 0.2726 0.8492
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0117 0.2726 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0117 0.2726 0.8492
Brugia malayi Latrophilin receptor protein 2 0.0033 0.05 0.05
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0014 0 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.1517 0.1517
Schistosoma mansoni tar DNA-binding protein 0.0135 0.321 1
Brugia malayi MH1 domain containing protein 0.0015 0.0014 0.0014
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0117 0.2726 1
Schistosoma mansoni smad1 5 8 and 0.0027 0.033 0.1028
Loa Loa (eye worm) MH2 domain-containing protein 0.0391 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0027 0.033 0.033
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0014 0 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0117 0.2726 0.8492
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0117 0.2726 0.8492
Brugia malayi isocitrate dehydrogenase 0.0117 0.2726 0.2726
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0117 0.2726 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0117 0.2726 1
Loa Loa (eye worm) TAR-binding protein 0.0135 0.321 0.321
Loa Loa (eye worm) hypothetical protein 0.0071 0.1517 0.1517
Brugia malayi hypothetical protein 0.0016 0.005 0.005
Schistosoma mansoni hypothetical protein 0.0033 0.05 0.1556
Loa Loa (eye worm) hypothetical protein 0.0025 0.0285 0.0285
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.05 0.05
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0117 0.2726 0.8492

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 52 nmol/L Antiproliferative activity against human MOLM13 cells after 72 hrs by WST-1 assay ChEMBL. 18835166

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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