Detailed information for compound 1076634

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 326.436 | Formula: C19H26N4O
  • H donors: 1 H acceptors: 1 LogP: 1.82 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CNCCN1c1cc(=O)n(c(n1)CCc1ccccc1C)C
  • InChi: 1S/C19H26N4O/c1-14-6-4-5-7-16(14)8-9-17-21-18(12-19(24)22(17)3)23-11-10-20-13-15(23)2/h4-7,12,15,20H,8-11,13H2,1-3H3/t15-/m1/s1
  • InChiKey: PIROQQYURKLFAS-OAHLLOKOSA-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 2C, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
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
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0165 0.2153 0.6538
Loa Loa (eye worm) hypothetical protein 0.0036 0.0152 0.0051
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.0411 0.0264
Loa Loa (eye worm) hypothetical protein 0.006 0.0517 0.0663
Trypanosoma cruzi DNA polymerase eta, putative 0.0039 0.0187 0.0177
Schistosoma mansoni tar DNA-binding protein 0.0062 0.055 0.0434
Mycobacterium ulcerans phosphoglycerate kinase 0.0165 0.2153 1
Brugia malayi hypothetical protein 0.0036 0.0151 0.0037
Mycobacterium ulcerans DNA polymerase IV 0.0039 0.0187 0.0177
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 0.0846 0.3876
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0187 0.087
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0846 0.3876
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.006 0.0517 0.0371
Schistosoma mansoni hypothetical protein 0.0252 0.352 0.344
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0039 0.0187 0.0036
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0417 0.6091 1
Echinococcus granulosus phosphoglycerate kinase 1 0.0165 0.2153 0.2032
Loa Loa (eye worm) RNA binding protein 0.0062 0.055 0.0718
Echinococcus multilocularis thyroid hormone receptor alpha 0.0273 0.3836 0.3741
Loa Loa (eye worm) hypothetical protein 0.0036 0.0152 0.0051
Entamoeba histolytica deoxycytidyl transferase, putative 0.0039 0.0187 0.0179
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0846 0.3876
Echinococcus multilocularis tar DNA binding protein 0.0062 0.055 0.0405
Trypanosoma brucei DNA polymerase IV, putative 0.0039 0.0187 0.087
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.055 0.0718
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0053 0.0411 0.0847
Echinococcus multilocularis phosphoglycerate kinase 1 0.0165 0.2153 0.2032
Trypanosoma brucei phosphoglycerate kinase, putative 0.006 0.0527 0.2447
Mycobacterium ulcerans DNA polymerase IV 0.0039 0.0187 0.0177
Loa Loa (eye worm) hypothetical protein 0.0039 0.0187 0.011
Trypanosoma cruzi phosphoglycerate kinase, putative 0.006 0.0527 0.1874
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0187 0.087
Brugia malayi beta-lactamase family protein 0.0036 0.0152 0.0037
Loa Loa (eye worm) hypothetical protein 0.0036 0.0152 0.0051
Entamoeba histolytica phosphoglycerate kinase, putative 0.0165 0.2153 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.006 0.0517 0.0401
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.055 0.0525
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.037 0.0305
Schistosoma mansoni hypothetical protein 0.0036 0.0151 0.003
Schistosoma mansoni phosphoglycerate kinase 0.0165 0.2153 0.2056
Schistosoma mansoni terminal deoxycytidyl transferase 0.0039 0.0187 0.0067
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0039 0.0187 0.0177
Schistosoma mansoni DNA polymerase eta 0.0039 0.0187 0.0067
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0039 0.0187 0.0052
Plasmodium vivax SET domain protein, putative 0.006 0.0517 0.2336
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0165 0.2153 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0039 0.0187 0.0116
Brugia malayi Phosphoglycerate kinase 0.006 0.0527 0.0496
Echinococcus granulosus tar DNA binding protein 0.0062 0.055 0.0405
Trichomonas vaginalis set domain proteins, putative 0.0475 0.699 1
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0165 0.2153 0.2926
Plasmodium vivax phosphoglycerate kinase, putative 0.0165 0.2153 1
Brugia malayi MH2 domain containing protein 0.0116 0.1386 0.1548
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0152 0.0624
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0187 0.087
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0252 0.352 0.342
Mycobacterium leprae Probable lipase LipE 0.0036 0.0152 0.0624
Brugia malayi Probable ClpP-like protease 0.0081 0.0846 0.0887
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0187 0.087
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0165 0.2153 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0039 0.0187 0.0177
Trichomonas vaginalis DNA polymerase eta, putative 0.0039 0.0187 0.0052
Brugia malayi TAR-binding protein 0.0062 0.055 0.0525
Echinococcus granulosus dna polymerase eta 0.0039 0.0187 0.0036
Onchocerca volvulus 0.006 0.0517 0.0534
Schistosoma mansoni tar DNA-binding protein 0.0062 0.055 0.0434
Loa Loa (eye worm) hypothetical protein 0.0036 0.0152 0.0051
Leishmania major phosphoglycerate kinase B, cytosolic 0.0165 0.2153 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.006 0.0517 0.0401
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0233 0.3212 1
Schistosoma mansoni thyroid hormone receptor 0.0273 0.3836 0.376
Loa Loa (eye worm) hypothetical protein 0.0081 0.0846 0.1214
Onchocerca volvulus 0.0475 0.699 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0187 0.087
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.0411 0.1839
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0039 0.0187 0.0036
Leishmania major DNA polymerase kappa, putative 0.0039 0.0187 0.0177
Brugia malayi Serotonin receptor 0.0558 0.829 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.0411 0.0264
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0187 0.087
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0252 0.352 0.342
Trypanosoma brucei DNA polymerase IV, putative 0.0039 0.0187 0.087
Brugia malayi beta-lactamase 0.0036 0.0152 0.0037
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.0846 0.3876
Trypanosoma brucei DNA polymerase IV, putative 0.0039 0.0187 0.087
Schistosoma mansoni tar DNA-binding protein 0.0062 0.055 0.0434
Loa Loa (eye worm) hypothetical protein 0.005 0.037 0.0417
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0081 0.0846 0.0705
Schistosoma mansoni phosphoglycerate kinase 0.0165 0.2153 0.2056
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.037 0.0417
Trypanosoma cruzi phosphoglycerate kinase, putative 0.006 0.0527 0.1874
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0152 0.0624
Loa Loa (eye worm) TAR-binding protein 0.0062 0.055 0.0718
Giardia lamblia Phosphoglycerate kinase 0.0165 0.2153 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0187 0.087
Trypanosoma cruzi DNA polymerase kappa, putative 0.0039 0.0187 0.0177
Echinococcus granulosus histone lysine methyltransferase setb 0.006 0.0517 0.0371
Trypanosoma cruzi DNA polymerase kappa, putative 0.0039 0.0187 0.0177
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.006 0.0517 0.2336
Leishmania major phosphoglycerate kinase C, glycosomal 0.0165 0.2153 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0846 0.3876
Leishmania major DNA polymerase eta, putative 0.0039 0.0187 0.0177
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0846 0.3469
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0152 0.0031
Brugia malayi RNA binding protein 0.0062 0.055 0.0525
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0081 0.0846 0.0705
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0846 0.3876
Schistosoma mansoni tar DNA-binding protein 0.0062 0.055 0.0434
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0152 0.0037
Schistosoma mansoni thyroid hormone receptor 0.0273 0.3836 0.376
Brugia malayi beta-lactamase family protein 0.0036 0.0152 0.0037
Loa Loa (eye worm) hypothetical protein 0.0165 0.2153 0.3403
Toxoplasma gondii ABC1 family protein 0.0036 0.0152 0.0624
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.037 0.0305
Brugia malayi ImpB/MucB/SamB family protein 0.0039 0.0187 0.0081
Trypanosoma cruzi DNA polymerase kappa, putative 0.0039 0.0187 0.0177
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0165 0.2153 1
Trypanosoma brucei phosphoglycerate kinase 0.0165 0.2153 1
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.006 0.0527 0.1874
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.006 0.0517 0.0371
Brugia malayi Phosphoglycerate kinase 0.0165 0.2153 0.2487
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0152 0.0031
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0152 0.0705
Brugia malayi hypothetical protein 0.0293 0.4146 0.4926
Loa Loa (eye worm) hypothetical protein 0.0036 0.0152 0.0051
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.006 0.0527 0.1874
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.006 0.0527 0.1874
Brugia malayi Pre-SET motif family protein 0.0417 0.6091 0.7308
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0187 0.087
Schistosoma mansoni tar DNA-binding protein 0.0062 0.055 0.0434
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0165 0.2153 1
Echinococcus granulosus dna polymerase kappa 0.0039 0.0187 0.0036
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.006 0.0517 0.0401
Onchocerca volvulus 0.0293 0.4146 0.584
Chlamydia trachomatis phosphoglycerate kinase 0.0165 0.2153 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0846 0.3469
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0165 0.2153 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0039 0.0187 0.0116
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.006 0.0527 0.1874
Plasmodium falciparum phosphoglycerate kinase 0.0165 0.2153 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0152 0.0051
Trypanosoma brucei phosphoglycerate kinase 0.0165 0.2153 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0151 0.003
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0187 0.087
Treponema pallidum phosphoglycerate kinase 0.0165 0.2153 1
Trypanosoma brucei phosphoglycerate kinase 0.006 0.0527 0.2447
Schistosoma mansoni peptidase Clp (S14 family) 0.0081 0.0846 0.0733
Trypanosoma brucei unspecified product 0.0039 0.0187 0.087
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.006 0.0517 0.0401
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0165 0.2153 1
Trypanosoma brucei DNA polymerase eta, putative 0.0039 0.0187 0.087
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0053 0.0411 0.0847
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.1386 0.2118
Loa Loa (eye worm) beta-lactamase 0.0036 0.0152 0.0051
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0165 0.2153 0.2926
Echinococcus multilocularis dna polymerase eta 0.0039 0.0187 0.0036
Echinococcus multilocularis dna polymerase kappa 0.0039 0.0187 0.0036
Brugia malayi ImpB/MucB/SamB family protein 0.0039 0.0187 0.0081
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.1386 0.2118
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0039 0.0187 0.011
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0039 0.0187 0.0067
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0058 0.0483 0.0337
Brugia malayi Pre-SET motif family protein 0.006 0.0517 0.0485
Loa Loa (eye worm) hypothetical protein 0.0036 0.0152 0.0051
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.0187 0.087
Loa Loa (eye worm) hypothetical protein 0.0293 0.4146 0.6741

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) < 5 % Agonist activity at human recombinant 5HT2B receptor transfected in CHO K1 cells assessed as calcium mobilisation at 10 uM by FLIPR assay ChEMBL. 19692241
Activity (functional) = 50 % Agonist activity at human recombinant 5HT2A receptor transfected in CHO K1 cells assessed as calcium mobilisation at 10 uM by FLIPR assay ChEMBL. 19692241
EC50 (functional) = 26 nM Agonist activity at human recombinant 5HT2C receptor expressed in CHO K1 cells assessed as calcium mobilisation by FLIPR assay ChEMBL. 19692241
Emax (functional) = 59 % Agonist activity at human recombinant 5HT2C receptor transfected in CHO K1 cells assessed as calcium mobilisation at 10 uM by FLIPR assay relative to serotonin ChEMBL. 19692241

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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