Detailed information for compound 155574

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 279.379 | Formula: C18H21N3
  • H donors: 1 H acceptors: 1 LogP: 3.03 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CC1CCN(CC1)CC#Cc1c[nH]cn1
  • InChi: 1S/C18H21N3/c1-2-5-16(6-3-1)13-17-8-11-21(12-9-17)10-4-7-18-14-19-15-20-18/h1-3,5-6,14-15,17H,8-13H2,(H,19,20)
  • InChiKey: NXDUFXMPCHMPCA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate NMDA receptor; Grin1/Grin2b Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni glutamate receptor NMDA Glutamate NMDA receptor; Grin1/Grin2b   938 aa 933 aa 39.1 %
Echinococcus multilocularis glutamate (NMDA) receptor subunit Glutamate NMDA receptor; Grin1/Grin2b   938 aa 822 aa 23.2 %
Drosophila melanogaster NMDA receptor 2 Glutamate NMDA receptor; Grin1/Grin2b   938 aa 878 aa 27.4 %
Drosophila melanogaster Glutamate receptor IA Glutamate NMDA receptor; Grin1/Grin2b   938 aa 979 aa 23.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.1501 0.8121 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0583 0.3043 0.3747
Echinococcus multilocularis smad 0.0058 0.0141 0.0174
Schistosoma mansoni hypothetical protein 0.0583 0.3043 0.3637
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0143 0.0615 0.0758
Echinococcus granulosus Smad4 0.0058 0.0141 0.0174
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0143 0.0615 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0143 0.0615 0.0758
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0143 0.0615 0.0758
Loa Loa (eye worm) hypothetical protein 0.0788 0.4178 0.4119
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.1501 0.8121 0.8102
Echinococcus granulosus smad 0.0058 0.0141 0.0174
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0583 0.3043 0.3747
Brugia malayi RNA recognition motif domain containing protein 0.1501 0.8121 0.8121
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0143 0.0615 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0143 0.0615 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.1259 0.678 0.6779
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0143 0.0615 0.0758
Loa Loa (eye worm) MH2 domain-containing protein 0.0058 0.0141 0.0042
Loa Loa (eye worm) MH1 domain-containing protein 0.0058 0.0141 0.0042
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0143 0.0615 1
Schistosoma mansoni tar DNA-binding protein 0.1501 0.8121 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0143 0.0615 1
Brugia malayi Smad1 0.0058 0.0141 0.0139
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0143 0.0615 0.0758
Loa Loa (eye worm) Smad1 0.0058 0.0141 0.0042
Brugia malayi MH1 domain containing protein 0.0058 0.0141 0.0139
Schistosoma mansoni tar DNA-binding protein 0.1501 0.8121 1
Schistosoma mansoni hypothetical protein 0.0583 0.3043 0.3637
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0583 0.3043 0.3747
Brugia malayi hypothetical protein 0.0788 0.4178 0.4177
Schistosoma mansoni hypothetical protein 0.0583 0.3043 0.3637
Brugia malayi MH2 domain containing protein 0.0058 0.0141 0.0139
Brugia malayi MH1 domain containing protein 0.0058 0.0141 0.0139
Brugia malayi Latrophilin receptor protein 2 0.0583 0.3043 0.3042
Echinococcus granulosus tar DNA binding protein 0.1501 0.8121 1
Echinococcus multilocularis Smad4 0.0058 0.0141 0.0174
Echinococcus granulosus TGF beta signal transducer SmadC 0.0058 0.0141 0.0174
Echinococcus multilocularis tar DNA binding protein 0.1501 0.8121 1
Schistosoma mansoni hypothetical protein 0.1259 0.678 0.8319
Brugia malayi Isocitrate dehydrogenase 0.0143 0.0615 0.0613
Brugia malayi hypothetical protein 0.005 0.01 0.0098
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0058 0.0141 0.0174
Loa Loa (eye worm) transcription factor SMAD2 0.0844 0.449 0.4434
Echinococcus granulosus GPCR family 2 0.0583 0.3043 0.3747
Loa Loa (eye worm) isocitrate dehydrogenase 0.0143 0.0615 0.052
Brugia malayi TAR-binding protein 0.1501 0.8121 0.8121
Echinococcus multilocularis isocitrate dehydrogenase 0.0143 0.0615 0.0758
Brugia malayi MH2 domain containing protein 0.0844 0.449 0.4489
Echinococcus multilocularis GPCR, family 2 0.0583 0.3043 0.3747
Brugia malayi MH2 domain containing protein 0.0058 0.0141 0.0139
Echinococcus multilocularis mothers against decapentaplegic 5 0.0058 0.0141 0.0174
Loa Loa (eye worm) hypothetical protein 0.1841 1 1
Loa Loa (eye worm) hypothetical protein 0.0583 0.3043 0.2973
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0583 0.3043 0.3747
Onchocerca volvulus 0.0788 0.4178 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0583 0.3043 0.2973
Brugia malayi RNA binding protein 0.1501 0.8121 0.8121
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0143 0.0615 1
Schistosoma mansoni tar DNA-binding protein 0.1501 0.8121 1
Toxoplasma gondii isocitrate dehydrogenase 0.0143 0.0615 1
Loa Loa (eye worm) hypothetical protein 0.1259 0.678 0.6748
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0143 0.0615 0.0594
Loa Loa (eye worm) MH2 domain-containing protein 0.0844 0.449 0.4434
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0143 0.0615 1
Schistosoma mansoni hypothetical protein 0.0583 0.3043 0.3637
Toxoplasma gondii isocitrate dehydrogenase 0.0143 0.0615 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0058 0.0141 0.0174
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0143 0.0615 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0583 0.3043 0.3042
Loa Loa (eye worm) RNA binding protein 0.1501 0.8121 0.8102
Schistosoma mansoni tar DNA-binding protein 0.1501 0.8121 1
Brugia malayi isocitrate dehydrogenase 0.0143 0.0615 0.0613
Brugia malayi Calcitonin receptor-like protein seb-1 0.1841 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1841 1 1
Loa Loa (eye worm) TAR-binding protein 0.1501 0.8121 0.8102

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.12 uM Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes ChEMBL. 10522697
IC50 (binding) = 0.12 uM Inhibition of NMDA response at NR1A/2B receptor expressed in Xenopus oocytes ChEMBL. 10522697
IC50 (binding) = 34 uM Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2C receptor expressed in Xenopus oocytes ChEMBL. 10522697
IC50 (binding) = 34 uM Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2C receptor expressed in Xenopus oocytes ChEMBL. 10522697
IC50 (binding) = 38 uM Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2A receptor expressed in Xenopus oocytes ChEMBL. 10522697
IC50 (binding) = 38 uM Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2A receptor expressed in Xenopus oocytes ChEMBL. 10522697
MED (functional) = 10 mg kg-1 Compound was tested in vivo for potentiation of L-DOPA effect in 6-hydroxydopamine-lesioned rat when administered per orally ChEMBL. 10522697

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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