Detailed information for compound 1091521

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 328.409 | Formula: C18H24N4O2
  • H donors: 2 H acceptors: 3 LogP: 2.4 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1[C@H]2CCC[C@H]1CC(C2)NC(=O)c1nn(c2c1cc(O)cc2)C
  • InChi: 1S/C18H24N4O2/c1-21-12-4-3-5-13(21)9-11(8-12)19-18(24)17-15-10-14(23)6-7-16(15)22(2)20-17/h6-7,10-13,23H,3-5,8-9H2,1-2H3,(H,19,24)/t12-,13-/m0/s1
  • InChiKey: FKNBNSUXUZHSKP-STQMWFEESA-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 3A, ionotropic 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
Brugia malayi Cation transporter family protein 5-hydroxytryptamine (serotonin) receptor 3A, ionotropic 484 aa 469 aa 28.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni mitochondrial import inner membrane translocase subunit tim10 0.0053 0.1225 0.1225
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0064 0.1588 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.1305 0.1305
Trypanosoma brucei heat shock protein, putative 0.0036 0.0642 0.0642
Trypanosoma brucei heat shock protein 90, putative 0.0036 0.0642 0.0642
Trypanosoma cruzi heat shock protein 85, putative 0.0036 0.0642 0.0642
Toxoplasma gondii heat shock protein 90, putative 0.0036 0.0642 0.4046
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0003 0.0003
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0003 0.0003
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.011 0.3157 0.3157
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Loa Loa (eye worm) RNA binding protein 0.0207 0.6449 0.6449
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0003 0.0003
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0045 0.0949 0.0949
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM10, putative 0.0053 0.1225 0.7712
Loa Loa (eye worm) hypothetical protein 0.011 0.3157 0.3157
Schistosoma mansoni tar DNA-binding protein 0.0207 0.6449 0.6449
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0311 1 1
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Trypanosoma brucei heat shock protein 90, putative 0.0036 0.0642 0.0642
Trichomonas vaginalis heat shock protein, putative 0.0036 0.0642 0.0488
Trypanosoma brucei heat shock protein, putative 0.0036 0.0642 0.0642
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Trypanosoma brucei heat shock protein, putative 0.0036 0.0642 0.0642
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Toxoplasma gondii hypothetical protein 0.0064 0.1588 1
Echinococcus granulosus tar DNA binding protein 0.0207 0.6449 0.6449
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0003 0.0003
Loa Loa (eye worm) jmjC domain-containing protein 0.0066 0.1648 0.1648
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0029 0.039 0.039
Loa Loa (eye worm) TAR-binding protein 0.0207 0.6449 0.6449
Trypanosoma brucei heat shock protein, putative 0.0036 0.0642 0.0642
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Brugia malayi Trypsin family protein 0.011 0.3157 0.3157
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0029 0.039 0.039
Plasmodium vivax endoplasmin, putative 0.0036 0.0642 0.4046
Schistosoma mansoni hypothetical protein 0.0018 0.0003 0.0003
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0045 0.0949 0.0949
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0703 0.0703
Chlamydia trachomatis hypothetical protein 0.0064 0.1588 0.5
Mycobacterium ulcerans integral membrane protein 0.0064 0.1588 0.1356
Plasmodium falciparum heat shock protein 90 0.0036 0.0642 0.4046
Loa Loa (eye worm) hypothetical protein 0.0045 0.0949 0.0949
Toxoplasma gondii TIM10 family protein, putative 0.0053 0.1225 0.7712
Entamoeba histolytica CAAX prenyl protease family 0.0311 1 1
Trichomonas vaginalis glutaminase, putative 0.0288 0.9229 0.9216
Schistosoma mansoni endoplasmin 0.0036 0.0642 0.0642
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0311 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0207 0.6449 0.6449
Toxoplasma gondii mitochondrial import inner membrane translocase subunit TIM10, putative 0.0053 0.1225 0.7712
Trichomonas vaginalis heat shock protein, putative 0.0029 0.039 0.0231
Echinococcus multilocularis heat shock protein 90 0.0036 0.0642 0.0642
Schistosoma mansoni tar DNA-binding protein 0.0207 0.6449 0.6449
Echinococcus multilocularis tar DNA binding protein 0.0207 0.6449 0.6449
Trichomonas vaginalis heat shock protein, putative 0.0029 0.039 0.0231
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0311 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0036 0.0642 0.0642
Schistosoma mansoni hypothetical protein 0.0018 0.0003 0.0003
Brugia malayi Mitochondrial import inner membrane translocase subunit TIM10 0.0053 0.1225 0.1225
Echinococcus multilocularis GPCR, family 2 0.0018 0.0003 0.0003
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0003 0.0003
Echinococcus granulosus expressed protein 0.0053 0.1225 0.1225
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0029 0.039 0.5
Entamoeba histolytica CAAX amino terminal protease family 0.0064 0.1588 0.101
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative 0.0045 0.0949 0.0949
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0003 0.0003
Echinococcus granulosus GPCR family 2 0.0018 0.0003 0.0003
Loa Loa (eye worm) glutaminase 2 0.0288 0.9229 0.9229
Trichomonas vaginalis heat shock protein, putative 0.0029 0.039 0.0231
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0003
Schistosoma mansoni jumonji/arid domain-containing protein 0.0066 0.1648 0.1648
Trypanosoma cruzi Heat shock protein 83, putative 0.0036 0.0642 0.0642
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Trypanosoma brucei heat shock protein, putative 0.0036 0.0642 0.0642
Trypanosoma brucei heat shock protein, putative 0.0036 0.0642 0.0642
Schistosoma mansoni tar DNA-binding protein 0.0207 0.6449 0.6449
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1185 0.1185
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1185 0.1185
Mycobacterium tuberculosis Conserved hypothetical protein 0.0064 0.1588 1
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0064 0.1588 1
Trypanosoma brucei heat shock protein, putative 0.0036 0.0642 0.0642
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1185 0.1185
Echinococcus multilocularis heat shock protein 0.0036 0.0642 0.0642
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0066 0.1648 0.1648
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0311 1 1
Echinococcus granulosus heat shock protein 90 0.0029 0.039 0.039
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.011 0.3157 0.3157
Trypanosoma cruzi heat shock protein 85, putative 0.0036 0.0642 0.0642
Giardia lamblia Hypothetical protein 0.0311 1 1
Onchocerca volvulus 0.011 0.3157 1
Schistosoma mansoni glutaminase 0.0288 0.9229 0.9229
Trypanosoma cruzi heat shock protein 90, putative 0.0036 0.0642 0.0642
Mycobacterium ulcerans hypothetical protein 0.0064 0.1588 0.1356
Schistosoma mansoni tar DNA-binding protein 0.0207 0.6449 0.6449
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0029 0.039 0.5
Echinococcus granulosus heat shock protein 0.0036 0.0642 0.0642
Echinococcus multilocularis heat shock protein 90 0.0029 0.039 0.039
Echinococcus granulosus CAAX prenyl protease 2 0.0311 1 1
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.0045 0.0949 0.0949
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative 0.0045 0.0949 0.5977
Trypanosoma brucei CAAX amino terminal protease, putative 0.0311 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0066 0.1648 0.1648
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0311 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.1305 0.1305
Echinococcus multilocularis lysine specific demethylase 5A 0.0066 0.1648 0.1648
Brugia malayi hypothetical protein 0.0041 0.0799 0.0799
Brugia malayi jmjC domain containing protein 0.0066 0.1648 0.1648
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.1305 0.1305
Loa Loa (eye worm) transport to inner mitochondrial membrane family member 0.0053 0.1225 0.1225
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1185 0.1185
Schistosoma mansoni hypothetical protein 0.0038 0.0703 0.0703
Schistosoma mansoni hypothetical protein 0.0018 0.0003 0.0003
Treponema pallidum hypothetical protein 0.0064 0.1588 1
Plasmodium vivax protease, putative 0.0064 0.1588 1
Loa Loa (eye worm) endoplasmin 0.0036 0.0642 0.0642
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1185 0.1185
Plasmodium vivax heat shock protein 86, putative 0.0036 0.0642 0.4046
Loa Loa (eye worm) hypothetical protein 0.011 0.3157 0.3157
Brugia malayi hypothetical protein 0.0041 0.0799 0.0799
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1185 0.1185
Trypanosoma brucei heat shock protein, putative 0.0036 0.0642 0.0642
Brugia malayi jmjC domain containing protein 0.0066 0.1648 0.1648
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0.0045 0.0949 0.0949
Plasmodium falciparum protease, putative 0.0064 0.1588 1
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Echinococcus granulosus endoplasmin 0.0029 0.039 0.039
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1185 0.1185
Echinococcus granulosus heat shock protein 90 0.0036 0.0642 0.0642
Schistosoma mansoni heat shock protein 0.0036 0.0642 0.0642
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Schistosoma mansoni hypothetical protein 0.0018 0.0003 0.0003
Trypanosoma brucei Heat shock protein 83, putative 0.0036 0.0642 0.0642
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1185 0.1185
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative 0.0045 0.0949 0.5977
Trypanosoma cruzi heat shock protein 90, putative 0.0021 0.0134 0.0134
Brugia malayi glutaminase DH11.1 0.0288 0.9229 0.9229
Brugia malayi Endoplasmin precursor 0.0036 0.0642 0.0642
Mycobacterium ulcerans glutaminase 0.0288 0.9229 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0703 0.0703
Toxoplasma gondii heat shock protein HSP90 0.0036 0.0642 0.4046
Schistosoma mansoni endoplasmin 0.0036 0.0642 0.0642
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.1305 0.1305
Echinococcus granulosus lysine specific demethylase 5A 0.0066 0.1648 0.1648
Trypanosoma cruzi heat shock protein 85, putative 0.0029 0.039 0.039
Schistosoma mansoni heat shock protein 0.0036 0.0642 0.0642
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative 0.0045 0.0949 0.5977
Toxoplasma gondii hypothetical protein 0.0064 0.1588 1
Loa Loa (eye worm) hypothetical protein 0.0311 1 1
Toxoplasma gondii CAAX amino terminal protease family protein 0.0064 0.1588 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0311 1 1
Brugia malayi TAR-binding protein 0.0207 0.6449 0.6449
Entamoeba histolytica CAAX amino terminal protease family 0.0064 0.1588 0.101
Echinococcus multilocularis CAAX prenyl protease 2 0.0311 1 1
Echinococcus multilocularis expressed protein 0.0053 0.1225 0.1225
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM10, putative 0.0053 0.1225 0.7712
Mycobacterium tuberculosis Probable integral membrane protein 0.0064 0.1588 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0066 0.1648 0.1648
Trypanosoma cruzi heat shock protein 90, putative 0.0029 0.039 0.039
Brugia malayi heat shock protein 90 0.0036 0.0642 0.0642
Loa Loa (eye worm) glutaminase 0.0288 0.9229 0.9229
Giardia lamblia Heat shock protein HSP 90-alpha 0.0036 0.0642 0.0263
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1185 0.1185
Leishmania major heat shock protein 83-1 0.0036 0.0642 0.0642
Schistosoma mansoni tar DNA-binding protein 0.0207 0.6449 0.6449
Loa Loa (eye worm) heat shock protein 90 0.0036 0.0642 0.0642
Schistosoma mansoni jumonji domain containing protein 0.0066 0.1648 0.1648
Mycobacterium ulcerans hypothetical protein 0.0064 0.1588 0.1356
Echinococcus multilocularis endoplasmin 0.0029 0.039 0.039
Brugia malayi RNA recognition motif domain containing protein 0.0207 0.6449 0.6449
Brugia malayi RNA binding protein 0.0207 0.6449 0.6449
Plasmodium falciparum endoplasmin, putative 0.0022 0.0162 0.1023

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 7.3 nM Displacement of [3H]granisetron from human 5HT3A receptor expressed in HEK293 cells by scintillation counting ChEMBL. 20146481

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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