Detailed information for compound 1255492

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.459 | Formula: C22H25FN4O
  • H donors: 2 H acceptors: 2 LogP: 2.62 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(nc1)CNCC1(F)CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2
  • InChi: 1S/C22H25FN4O/c1-16-2-4-19(26-13-16)14-24-15-22(23)7-10-27(11-8-22)21(28)18-3-5-20-17(12-18)6-9-25-20/h2-6,9,12-13,24-25H,7-8,10-11,14-15H2,1H3
  • InChiKey: NXEUMEDAPVTVMV-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249

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
Trypanosoma cruzi DNA topoisomerase II, putative 0.0058 0.3198 0.5367
Plasmodium falciparum DNA gyrase subunit B 0.0021 0.0514 0.0833
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0054 0.2941 0.4934
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.2941 0.4934
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0046 0.2378 1
Schistosoma mansoni hypothetical protein 0.0019 0.0378 0.0358
Echinococcus multilocularis lamin dm0 0.0026 0.0897 0.0879
Echinococcus granulosus Polycystic kidney disease protein 0.0019 0.0378 0.0358
Loa Loa (eye worm) hypothetical protein 0.0043 0.2123 0.2123
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.2941 0.4934
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0054 0.2941 0.2927
Brugia malayi glutathione reductase 0.0095 0.594 1
Toxoplasma gondii NADPH-glutathione reductase 0.0054 0.2941 0.4934
Loa Loa (eye worm) TOPoisomerase family member 0.0064 0.3672 0.3672
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0054 0.2941 0.2927
Schistosoma mansoni lamin 0.0026 0.0897 0.0879
Schistosoma mansoni intermediate filament proteins 0.0026 0.0897 0.0879
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0064 0.3672 0.6181
Plasmodium vivax thioredoxin reductase, putative 0.0095 0.594 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.2941 0.4934
Brugia malayi intermediate filament protein 0.0026 0.0897 0.151
Schistosoma mansoni loxhd1 0.0019 0.0378 0.0358
Plasmodium vivax DNA gyrase subunit B, putative 0.0021 0.0514 0.0833
Loa Loa (eye worm) hypothetical protein 0.0028 0.1045 0.1045
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.2941 0.4934
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.004 0.1886 0.3174
Loa Loa (eye worm) hypothetical protein 0.0043 0.2123 0.2123
Plasmodium vivax multidomain scavenger receptor, putative 0.0019 0.0378 0.0604
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.005 0.2666 0.4469
Loa Loa (eye worm) thioredoxin reductase 0.0095 0.594 0.594
Loa Loa (eye worm) glutathione reductase 0.0095 0.594 0.594
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0095 0.594 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.002 0.002
Brugia malayi Doublecortin family protein 0.0019 0.0378 0.0636
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0054 0.2941 0.4951
Loa Loa (eye worm) hypothetical protein 0.0028 0.1045 0.1045
Echinococcus granulosus lamin 0.0026 0.0897 0.0879
Onchocerca volvulus 0.0019 0.0378 0.1516
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0054 0.2941 0.4934
Loa Loa (eye worm) hypothetical protein 0.0019 0.0378 0.0378
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.005 0.2666 0.4469
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0054 0.2941 0.4934
Schistosoma mansoni rab6-interacting 0.0019 0.0378 0.0358
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0054 0.2941 0.4934
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0021 0.0514 0.0833
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0054 0.2941 0.4934
Schistosoma mansoni lipoxygenase 0.008 0.4872 0.4862
Plasmodium falciparum DNA topoisomerase 2 0.0064 0.3672 0.6168
Plasmodium falciparum glutathione reductase 0.0054 0.2941 0.4934
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0115 0.7415 0.741
Echinococcus multilocularis thioredoxin glutathione reductase 0.0095 0.594 0.5932
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0054 0.2941 0.2927
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0054 0.2941 0.4934
Chlamydia trachomatis DNA gyrase subunit B 0.0021 0.0514 0.1689
Brugia malayi hypothetical protein 0.0019 0.0378 0.0636
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0897 0.151
Trypanosoma cruzi trypanothione reductase, putative 0.0054 0.2941 0.4934
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0021 0.0514 0.1689
Brugia malayi glutamate synthase 0.0014 0.002 0.0034
Plasmodium falciparum thioredoxin reductase 0.0095 0.594 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0064 0.3672 1
Plasmodium vivax glutathione reductase, putative 0.0095 0.594 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0054 0.2941 0.4934
Loa Loa (eye worm) doublecortin family protein 0.0019 0.0378 0.0378
Trypanosoma brucei trypanothione reductase 0.0095 0.594 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0054 0.2941 1
Plasmodium falciparum thioredoxin reductase 0.0054 0.2941 0.4934
Echinococcus granulosus thioredoxin glutathione reductase 0.0095 0.594 0.5932
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0021 0.0514 0.1689
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0054 0.2941 0.4934
Onchocerca volvulus 0.0026 0.0897 0.372
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Plasmodium falciparum LCCL domain-containing protein 0.0019 0.0378 0.0604
Trypanosoma brucei DNA topoisomerase ii 0.005 0.2666 0.4469
Schistosoma mansoni lamin 0.0026 0.0897 0.0879
Schistosoma mansoni polycystin 1-related 0.0019 0.0378 0.0358
Onchocerca volvulus 0.0026 0.0897 0.372
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0378 0.0358
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0054 0.2941 0.4934
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0021 0.0514 0.1689
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0021 0.0514 0.0833
Brugia malayi hypothetical protein 0.0019 0.0378 0.0636
Brugia malayi Thioredoxin reductase 0.0095 0.594 1
Toxoplasma gondii thioredoxin reductase 0.0095 0.594 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0054 0.2941 1
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0897 0.0897
Plasmodium falciparum glutathione reductase 0.0095 0.594 1
Giardia lamblia DNA topoisomerase II 0.0061 0.3464 1
Echinococcus multilocularis RUN 0.0019 0.0378 0.0358
Schistosoma mansoni biogenic amine (5HT) receptor 0.015 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0897 0.0897
Loa Loa (eye worm) hypothetical protein 0.0026 0.0862 0.0862
Loa Loa (eye worm) hypothetical protein 0.0026 0.0897 0.0897
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0054 0.2941 1
Plasmodium vivax DNA topoisomerase II, putative 0.0064 0.3672 0.6168
Schistosoma mansoni lipoxygenase 0.0115 0.7415 0.741
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0064 0.3672 0.3659
Toxoplasma gondii DNA topoisomerase 2, putative 0.0064 0.3672 0.6168
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0046 0.2378 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0378 0.0358
Chlamydia trachomatis DNA gyrase subunit B 0.0035 0.1519 0.5132
Trypanosoma cruzi DNA topoisomerase II, putative 0.0058 0.3198 0.5367
Schistosoma mansoni DNA topoisomerase II 0.0064 0.3672 0.3659
Loa Loa (eye worm) programmed cell death 8 0.0014 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0019 0.0378 0.0378
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0014 0.002 0.0034
Brugia malayi Probable DNA topoisomerase II 0.0064 0.3672 0.6181
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0378 0.0358
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0046 0.2378 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0054 0.2941 0.4934
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0014 0.002 0.0034
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0054 0.2941 0.4934
Trypanosoma cruzi trypanothione reductase, putative 0.0095 0.594 1
Entamoeba histolytica DNA topoisomerase II, putative 0.0064 0.3672 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0054 0.2941 0.8482
Mycobacterium tuberculosis Probable oxidoreductase 0.0054 0.2941 0.4934
Echinococcus granulosus RUN 0.0019 0.0378 0.0358
Treponema pallidum NADH oxidase 0.0054 0.2941 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.2941 0.4934
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.004 0.1886 0.3174
Leishmania major mitochondrial DNA topoisomerase II 0.005 0.2666 0.4469
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0054 0.2941 0.4934
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0064 0.3672 0.3659
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0054 0.2941 0.4934
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0054 0.2941 0.4934
Leishmania major DNA topoisomerase ii 0.0058 0.3198 0.5367
Echinococcus granulosus lamin dm0 0.0026 0.0897 0.0879
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0054 0.2941 0.4934
Onchocerca volvulus 0.0019 0.0378 0.1516
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0054 0.2941 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0019 0.0378 0.0358
Leishmania major trypanothione reductase 0.0095 0.594 1
Trichomonas vaginalis glutathione reductase, putative 0.0054 0.2941 0.7999
Echinococcus multilocularis musashi 0.0026 0.0897 0.0879
Echinococcus multilocularis lamin 0.0026 0.0897 0.0879
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0054 0.2941 0.4934
Brugia malayi NADPH:adrenodoxin oxidoreductase, mitochondrial precursor 0.0014 0.002 0.0034
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0115 0.7415 0.741
Echinococcus multilocularis serotonin receptor 0.015 1 1
Schistosoma mansoni rab6-interacting 0.0019 0.0378 0.0358
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0054 0.2941 1
Echinococcus multilocularis serotonin receptor 0.015 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0054 0.2941 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0064 0.3672 0.6181
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0054 0.2941 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0054 0.2941 0.4934
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0058 0.3198 0.5367
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0378 0.0358
Echinococcus granulosus intermediate filament protein 0.0026 0.0897 0.0879
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0054 0.2941 0.4934
Loa Loa (eye worm) pyridine nucleotide-disufhide oxidoreductase 0.0014 0.002 0.002
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0054 0.2941 0.4934
Trichomonas vaginalis mercuric reductase, putative 0.0054 0.2941 0.7999
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0058 0.3198 0.5367

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 100 nM Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding ChEMBL. 20860381
Emax (functional) = 94 % Intrinsic activity at human 5-HT1A receptor expressed in CHO cells assessed as increase of serotonin-induced [35S]GTPgammaS binding relative to serotonin ChEMBL. 20860381

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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