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  


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

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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