Detailed information for compound 221061

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 328.45 | Formula: C23H24N2
  • H donors: 0 H acceptors: 0 LogP: 4.38 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1c2CCN(Cc2c2c1cccc2)CC#CCCc1ccccc1
  • InChi: 1S/C23H24N2/c1-24-22-14-8-7-13-20(22)21-18-25(17-15-23(21)24)16-9-3-6-12-19-10-4-2-5-11-19/h2,4-5,7-8,10-11,13-14H,6,12,15-18H2,1H3
  • InChiKey: SUDXGXXSLCIRIO-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 5A, G protein-coupled Starlite/ChEMBL References
Mus musculus 5-hydroxytryptamine (serotonin) receptor 5A 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi hexose transporter, putative 0.0036 0.0053 0.0068
Schistosoma mansoni lysyl-tRNA synthetase 0.0026 0.0029 0.0024
Plasmodium vivax lysine--tRNA ligase, putative 0.0026 0.0029 0.0033
Plasmodium falciparum calcium-dependent protein kinase 3 0.0035 0.0052 0.0067
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0965 0.2358 0.2343
Loa Loa (eye worm) major facilitator superfamily transporter 0.0016 0.0005 0.0005
Trichomonas vaginalis glucose transporter, putative 0.0036 0.0053 0.0441
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.0035 0.0051 0.0046
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0005
Trypanosoma brucei glucose transporter, putative 0.0036 0.0053 0.0068
Schistosoma mansoni serine/threonine protein kinase 0.0035 0.0052 0.0047
Echinococcus granulosus thymidylate synthase 0.0965 0.2358 0.2354
Schistosoma mansoni lysyl-tRNA synthetase 0.0026 0.0029 0.0024
Schistosoma mansoni dihydrofolate reductase 0.4046 1 1
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.004 0.0065 0.0084
Leishmania major glucose transporter, lmgt2 0.0036 0.0053 0.0068
Trichomonas vaginalis sugar transporter, putative 0.0036 0.0053 0.0441
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0006 0.0002
Plasmodium falciparum protein kinase 6 0.0489 0.1178 0.1653
Trichomonas vaginalis conserved hypothetical protein 0.0459 0.1103 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0115 0.0251 0.0246
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.0035 0.0052 0.0067
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0006 0.0001
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0006 0.0001
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0006 0.0002
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2878 0.7103 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.0036 0.0053 0.0068
Loa Loa (eye worm) sugar transporter 0.0016 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0005
Schistosoma mansoni protein kinase 0.0035 0.0052 0.0047
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0115 0.0251 0.0246
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0005
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0026 0.0029 0.0024
Trypanosoma brucei THT1 - hexose transporter, putative 0.0036 0.0053 0.0068
Brugia malayi thymidylate synthase 0.0965 0.2358 0.2354
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0.0006 0.0002
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.0035 0.0052 0.0052
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0005
Echinococcus multilocularis General substrate transporter 0.0099 0.0211 0.0206
Schistosoma mansoni protein kinase 0.0035 0.0052 0.0047
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0035 0.0052 0.0047
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0006 0.0002
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.004 0.0065 0.0084
Loa Loa (eye worm) hypothetical protein 0.0028 0.0034 0.0034
Trypanosoma brucei glucose transporter, putative 0.0036 0.0053 0.0068
Echinococcus multilocularis geminin 0.018 0.041 0.0406
Trypanosoma brucei glucose transporter 1E 0.0036 0.0053 0.0068
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2878 0.7103 1
Echinococcus granulosus dihydrofolate reductase 0.4046 1 1
Brugia malayi Dihydrofolate reductase 0.4046 1 1
Entamoeba histolytica protein kinase, putative 0.0035 0.0052 0.8441
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0115 0.0251 0.0246
Trypanosoma brucei glucose transporter, putative 0.0036 0.0053 0.0068
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0006 0.0002
Loa Loa (eye worm) hypothetical protein 0.0035 0.0052 0.0052
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0035 0.0052 0.0047
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.4046 1 1
Leishmania major lysyl-tRNA synthetase, putative 0.0026 0.0029 0.0033
Trypanosoma cruzi hexose transporter, putative 0.0036 0.0053 0.0068
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0035 0.0052 0.0047
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0006 0.0001
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0023 0.0021 0.0143
Toxoplasma gondii protein kinase, putative 0.0326 0.0773 0.1082
Trypanosoma cruzi hexose transporter, putative 0.0036 0.0053 0.0068
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.0035 0.0052 0.0067
Entamoeba histolytica protein kinase, putative 0.0035 0.0052 0.8441
Brugia malayi beta-NAC-like protein 0.0037 0.0057 0.0052
Mycobacterium leprae Possible lysyl-tRNA synthetase 2 LysX 0.0026 0.0029 0.001
Plasmodium falciparum mitogen-activated protein kinase 2 0.0186 0.0427 0.0594
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.004 0.0065 0.0084
Mycobacterium tuberculosis Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) 0.0022 0.0019 0.0014
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.0035 0.0052 0.0067
Plasmodium vivax hexose transporter 0.0115 0.0251 0.0346
Plasmodium falciparum calcium-dependent protein kinase 5 0.0035 0.0052 0.0067
Leishmania major protein kinase, putative 0.0035 0.0052 0.0067
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2878 0.7103 1
Toxoplasma gondii NAC domain-containing protein 0.0037 0.0057 0.0073
Trichomonas vaginalis conserved hypothetical protein 0.0115 0.0251 0.2237
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0005
Giardia lamblia Prolyl-tRNA synthetase 0.0035 0.0051 1
Echinococcus multilocularis lysyl tRNA synthetase 0.0026 0.0029 0.0024
Echinococcus multilocularis dihydrofolate reductase 0.4046 1 1
Trypanosoma cruzi lysyl-tRNA synthetase, putative 0.0026 0.0029 0.0033
Mycobacterium ulcerans thymidylate synthase 0.0965 0.2358 0.2354
Echinococcus multilocularis transcription factor btf3 0.0037 0.0057 0.0052
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0006 0.0001
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0005
Wolbachia endosymbiont of Brugia malayi major facilitator superfamily permease 0.0016 0.0005 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0005
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2878 0.7103 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0006 0.0001
Trichomonas vaginalis prolyl-tRNA synthetase, putative 0.0035 0.0051 0.0415
Echinococcus multilocularis calcium dependent protein kinase 0.0033 0.0047 0.0042
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.004 0.0065 0.0084
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0115 0.0251 0.0246
Trypanosoma brucei glucose transporter 2A 0.0036 0.0053 0.0068
Trypanosoma brucei glucose transporter, putative 0.0036 0.0053 0.0068
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0057 0.0471
Plasmodium vivax mitogen-activated protein kinase 2, putative 0.0186 0.0427 0.0594
Plasmodium falciparum calcium-dependent protein kinase 2 0.0035 0.0052 0.0067
Trypanosoma brucei transcription factor BTF3, putative 0.0037 0.0057 0.0073
Trypanosoma brucei glucose transporter, putative 0.0036 0.0053 0.0068
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0057 0.0471
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0006 0.0001
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0035 0.0052 0.0047
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.0035 0.0052 0.0067
Echinococcus granulosus General substrate transporter 0.0099 0.0211 0.0206
Entamoeba histolytica hypothetical protein 0.0037 0.0057 1
Loa Loa (eye worm) thymidylate synthase 0.0965 0.2358 0.2358
Echinococcus granulosus calcium dependent protein kinase 0.0033 0.0047 0.0042
Mycobacterium tuberculosis Lysyl-tRNA synthetase 2 LysX 0.0022 0.0019 0.0014
Plasmodium vivax proline--tRNA ligase, putative 0.004 0.0065 0.0084
Trichomonas vaginalis sugar transporter, putative 0.0036 0.0053 0.0441
Plasmodium vivax CDK-related protein kinase 6, putative 0.0489 0.1178 0.1653
Loa Loa (eye worm) sugar transporter 0.0115 0.0251 0.0251
Schistosoma mansoni hypothetical protein 0.0115 0.0251 0.0246
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.0035 0.0052 0.0052
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0053 0.0441
Loa Loa (eye worm) dihydrofolate reductase 0.4046 1 1
Entamoeba histolytica prolyl-tRNA synthetase, putative 0.0035 0.0051 0.7811
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0005
Toxoplasma gondii lysine-tRNA ligase 0.0026 0.0029 0.0033
Entamoeba histolytica transcription factor BTF3, putative 0.0037 0.0057 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0459 0.1103 0.1547
Brugia malayi hypothetical protein 0.0459 0.1103 0.1099
Plasmodium falciparum lysine--tRNA ligase 0.0026 0.0029 0.0033
Toxoplasma gondii cell-cycle-associated protein kinase MAPK, putative 0.0186 0.0427 0.0594
Brugia malayi Cam kinase protein 1 0.0035 0.0052 0.0047
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0965 0.2358 0.2354
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0035 0.0052 0.0047
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0006 0.0001
Echinococcus granulosus lysyl tRNA synthetase 0.0026 0.0029 0.0024
Schistosoma mansoni glucose transport protein 0.0115 0.0251 0.0246
Leishmania major basic transcription factor 3a, putative 0.0037 0.0057 0.0073
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0035 0.0052 0.0067
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0026 0.0029 0.0215
Plasmodium falciparum basic transcription factor 3b, putative 0.0037 0.0057 0.0073
Onchocerca volvulus 0.0965 0.2358 1
Trichomonas vaginalis glucose transporter, putative 0.0036 0.0053 0.0441
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0005
Trypanosoma brucei glucose transporter, putative 0.0036 0.0053 0.0068
Loa Loa (eye worm) major facilitator superfamily transporter 0.0016 0.0005 0.0005
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0026 0.0029 0.0024
Plasmodium falciparum calcium-dependent protein kinase 4 0.0035 0.0052 0.0067
Schistosoma mansoni hypothetical protein 0.018 0.041 0.0406
Schistosoma mansoni glucose transport protein 0.0115 0.0251 0.0246
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0017 0.0006 0.0002
Trypanosoma brucei glucose transporter, putative 0.0036 0.0053 0.0068
Echinococcus multilocularis glutamyl tRNA synthetase cytoplasmic 0.0035 0.0051 0.0046
Trypanosoma brucei THT1 - hexose transporter, putative 0.0036 0.0053 0.0068
Brugia malayi Sugar transporter family protein 0.0115 0.0251 0.0246
Mycobacterium leprae Probable prolyl tRNA synthetase ProS 0.0035 0.0051 0.0032
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0053 0.0441
Trypanosoma brucei glucose transporter, putative 0.0036 0.0053 0.0068
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0035 0.0052 0.0047
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0005
Schistosoma mansoni protein kinase 0.0035 0.0052 0.0047
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0005
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.4046 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0005
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2878 0.7103 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0006 0.0001
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0005
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0035 0.0052 0.0067
Brugia malayi Bifunctional aminoacyl-tRNA synthetase 0.0035 0.0051 0.0046
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0035 0.0052 0.0047
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0115 0.0251 0.0246
Toxoplasma gondii prolyl-tRNA synthetase (ProRS) 0.004 0.0065 0.0084
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0115 0.0251 0.0246
Giardia lamblia Lysyl-tRNA synthetase 0.0026 0.0029 0.5182
Trichomonas vaginalis sugar transporter, putative 0.0036 0.0053 0.0441
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0006 0.0001
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0965 0.2358 0.2354
Leishmania major glucose transporter, lmgt3 0.0036 0.0053 0.0068
Mycobacterium tuberculosis Hypothetical protein 0.0459 0.1103 0.1099
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0035 0.0052 0.0047
Leishmania major glucose transporter, lmgt1 0.0036 0.0053 0.0068
Plasmodium falciparum proline--tRNA ligase 0.004 0.0065 0.0084
Trypanosoma cruzi transcription factor btf3, putative 0.0037 0.0057 0.0073
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.0035 0.0052 0.0067
Leishmania major glucose transporter/membrane transporter D2, putative 0.0036 0.0053 0.0068
Plasmodium falciparum calcium-dependent protein kinase 1 0.0035 0.0052 0.0067
Trichomonas vaginalis CAMK family protein kinase 0.0035 0.0052 0.0431
Schistosoma mansoni glucose transport protein 0.0115 0.0251 0.0246
Trypanosoma cruzi transcription factor btf3, putative 0.0037 0.0057 0.0073
Toxoplasma gondii facilitative glucose transporter GT1 0.0115 0.0251 0.0346
Plasmodium falciparum hexose transporter 0.0115 0.0251 0.0346
Brugia malayi isocitrate dehydrogenase 0.0017 0.0006 0.0001
Loa Loa (eye worm) ICD-1 protein 0.0037 0.0057 0.0057
Loa Loa (eye worm) hypothetical protein 0.0026 0.0029 0.0029
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0115 0.0251 0.0246
Trypanosoma brucei bifunctional aminoacyl-tRNA synthetase, putative 0.004 0.0065 0.0084
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0115 0.0251 0.0246
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0035 0.0051 0.0046
Echinococcus granulosus geminin 0.018 0.041 0.0406
Leishmania major dihydrofolate reductase-thymidylate synthase 0.2878 0.7103 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0.0006 0.0002
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.0035 0.0051 0.0046
Loa Loa (eye worm) hypothetical protein 0.0035 0.0051 0.0051
Trypanosoma cruzi hexose transporter 0.0036 0.0053 0.0068
Trypanosoma brucei lysyl-tRNA synthetase, putative 0.0026 0.0029 0.0033
Echinococcus multilocularis thymidylate synthase 0.0965 0.2358 0.2354
Loa Loa (eye worm) hypothetical protein 0.0035 0.0051 0.0051
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0057 0.0471
Brugia malayi lysyl-tRNA synthetase 0.0026 0.0029 0.0024
Plasmodium falciparum protein kinase 7 0.0326 0.0773 0.1082
Plasmodium vivax basic transcription factor 3b, putative 0.0037 0.0057 0.0073
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0017 0.0006 0.0002
Schistosoma mansoni hypothetical protein 0.018 0.041 0.0406
Echinococcus granulosus glutamyl tRNA synthetase cytoplasmic 0.0035 0.0051 0.0046
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0006 0.0002
Plasmodium vivax calcium-dependent protein kinase, putative 0.0035 0.0052 0.0067
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0006 0.0006
Trypanosoma cruzi hexose transporter, putative 0.002 0.0013 0.0012
Chlamydia trachomatis dihydrofolate reductase 0.4046 1 1
Schistosoma mansoni transcription factor btf3 0.0037 0.0057 0.0052
Echinococcus granulosus transcription factor btf3 0.0037 0.0057 0.0052
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0035 0.0052 0.0047
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.4046 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1710 nM Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand ChEMBL. 12930153
Ki (binding) = 1710 nM Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand ChEMBL. 12930153
Ki (binding) = 1775 nM Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand ChEMBL. 12930153
Ki (binding) = 1775 nM Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand ChEMBL. 12930153

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.