Detailed information for compound 1122121

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.463 | Formula: C20H29N3O2
  • H donors: 1 H acceptors: 1 LogP: 2.3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1NC[C@H](C1)Oc1ccccc1)N1CCCN(CC1)C1CCC1
  • InChi: 1S/C20H29N3O2/c24-20(23-11-5-10-22(12-13-23)16-6-4-7-16)19-14-18(15-21-19)25-17-8-2-1-3-9-17/h1-3,8-9,16,18-19,21H,4-7,10-15H2/t18-,19+/m0/s1
  • InChiKey: WKMFJKLQUIOKSZ-RBUKOAKNSA-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 histamine receptor H3 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
Schistosoma mansoni uridine phosphorylase 0.0029 0.0004 0.0002
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2727 1 1
Brugia malayi Hemopexin family protein 0.0803 0.2873 0.2872
Echinococcus granulosus uridine phosphorylase 1 0.0029 0.0004 0.0002
Schistosoma mansoni methylthioadenosine phosphorylase 0.0029 0.0004 0.0002
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.014 0.0415 1
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0134 0.0132
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.0134 0.0131
Trichomonas vaginalis glutaminase, putative 0.0289 0.0968 1
Treponema pallidum uridine phosphorylase (udp) 0.0029 0.0004 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0111 0.0308 0.0306
Mycobacterium leprae PROBABLE HYDROLASE 0.069 0.2453 1
Brugia malayi Muscleblind-like protein 0.0469 0.1632 0.1631
Schistosoma mansoni hypothetical protein 0.0356 0.1217 0.1215
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2727 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1477 0.5368 0.5367
Onchocerca volvulus 0.0803 0.2873 0.6309
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0134 0.0134
Schistosoma mansoni uridine phosphorylase 0.0029 0.0004 0.0002
Onchocerca volvulus 0.0567 0.1996 0.4381
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0038 0.0355
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1477 0.5368 0.5367
Loa Loa (eye worm) hypothetical protein 0.0111 0.0308 0.0308
Plasmodium falciparum carbonic anhydrase 0.1477 0.5368 1
Schistosoma mansoni hypothetical protein 0.0803 0.2873 0.2872
Brugia malayi glutaminase DH11.1 0.0289 0.0968 0.0966
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0038 0.0355
Brugia malayi Glycosyl hydrolases family 31 protein 0.0172 0.0535 0.0533
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0134 0.0132
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.01 0.0268 0.0662
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0038 0.0355
Schistosoma mansoni glutaminase 0.0289 0.0968 0.0966
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.0134 0.0327
Echinococcus multilocularis carbonic anhydrase 0.1477 0.5368 0.5367
Echinococcus multilocularis purine nucleoside phosphorylase 0.014 0.0415 0.0414
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.0134 0.0132
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.009 0.0231 0.0926
Loa Loa (eye worm) DnaJ domain-containing protein 0.0065 0.0136 0.0136
Loa Loa (eye worm) hypothetical protein 0.0567 0.1996 0.1996
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.069 0.2453 0.6143
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0038 0.0036
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2727 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.0415 0.0414
Schistosoma mansoni carbonic anhydrase-related 0.1477 0.5368 0.5367
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.0415 0.0414
Schistosoma mansoni methylthioadenosine phosphorylase 0.0029 0.0004 0.0002
Brugia malayi glutathione reductase 0.004 0.0043 0.0041
Plasmodium falciparum glutathione reductase 0.004 0.0043 0.0073
Loa Loa (eye worm) carbonic anhydrase 3 0.2727 1 1
Echinococcus multilocularis carbonic anhydrase 0.1477 0.5368 0.5367
Echinococcus granulosus thymidine phosphorylase 0.1105 0.3991 0.399
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.014 0.0415 0.4271
Onchocerca volvulus Matrix metalloproteinase homolog 0.1257 0.4553 1
Brugia malayi Matrixin family protein 0.137 0.4973 0.4972
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.004 0.0043 0.0098
Plasmodium falciparum thioredoxin reductase 0.004 0.0043 0.0073
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.0535 0.0533
Loa Loa (eye worm) hypothetical protein 0.0029 0.0002 0.0002
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0038 0.0355
Schistosoma mansoni carbonic anhydrase-related 0.1477 0.5368 0.5367
Loa Loa (eye worm) hypothetical protein 0.0567 0.1996 0.1996
Loa Loa (eye worm) glutaminase 2 0.0289 0.0968 0.0968
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.206 0.753 0.7529
Loa Loa (eye worm) hypothetical protein 0.1477 0.5368 0.5368
Loa Loa (eye worm) uridine phosphorylase 0.0029 0.0004 0.0004
Trypanosoma brucei trypanothione reductase 0.004 0.0043 0.0039
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.0134 0.0132
Echinococcus multilocularis carbonic anhydrase II 0.2727 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0134 0.0132
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0029 0.0004 0.0004
Loa Loa (eye worm) hypothetical protein 0.1477 0.5368 0.5368
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0134 0.0132
Loa Loa (eye worm) thioredoxin reductase 0.004 0.0043 0.0043
Schistosoma mansoni alpha glucosidase 0.0038 0.0038 0.0036
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0038 0.0038 0.0064
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.0415 0.0414
Trypanosoma cruzi trypanothione reductase, putative 0.004 0.0043 0.0039
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0134 0.0327
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.0415 0.0414
Echinococcus granulosus muscleblind protein 0.0469 0.1632 0.1631
Trypanosoma brucei carbonic anhydrase-like protein 0.2727 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.0415 0.0414
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.0535 0.0533
Echinococcus multilocularis geminin 0.0356 0.1217 0.1215
Echinococcus multilocularis thymidine phosphorylase 0.1105 0.3991 0.399
Loa Loa (eye worm) matrixin family protein 0.1257 0.4553 0.4553
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0038 0.0355
Mycobacterium tuberculosis Probable anthranilate phosphoribosyltransferase TrpD 0.0312 0.1052 0.2629
Trichomonas vaginalis protein kinase inhibitor, putative 0.0065 0.0136 0.1375
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.2727 1 1
Echinococcus granulosus carbonic anhydrase II 0.2727 1 1
Echinococcus multilocularis muscleblind protein 0.0469 0.1632 0.1631
Echinococcus multilocularis thioredoxin glutathione reductase 0.004 0.0045 0.0043
Leishmania major carbonic anhydrase-like protein 0.2727 1 1
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.014 0.0415 0.0414
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.069 0.2453 0.2452
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0134 0.0327
Schistosoma mansoni alpha-glucosidase 0.0148 0.0446 0.0444
Echinococcus multilocularis muscleblind protein 1 0.0469 0.1632 0.1631
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.0134 0.0243
Echinococcus granulosus carbonic anhydrase 0.1477 0.5368 0.5367
Mycobacterium tuberculosis Probable reductase 0.009 0.0231 0.0569
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0038 0.0034
Echinococcus multilocularis purine nucleoside phosphorylase 0.014 0.0415 0.0414
Plasmodium vivax glutathione reductase, putative 0.004 0.0043 1
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.0415 0.0414
Mycobacterium ulcerans anthranilate phosphoribosyltransferase 0.0312 0.1052 0.2629
Mycobacterium ulcerans thymidine phosphorylase 0.1105 0.3991 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.1477 0.5368 0.5368
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1477 0.5368 0.5367
Onchocerca volvulus Matrilysin homolog 0.0567 0.1996 0.4381
Loa Loa (eye worm) RNA binding protein 0.0064 0.0134 0.0134
Brugia malayi DnaJ domain containing protein 0.0065 0.0136 0.0134
Brugia malayi uridine phosphorylase family protein 0.0029 0.0004 0.0002
Schistosoma mansoni carbonic anhydrase 0.1477 0.5368 0.5367
Mycobacterium ulcerans hydrolase 0.069 0.2453 0.6143
Echinococcus granulosus dnaJ subfamily C 6 0.0065 0.0136 0.0134
Brugia malayi Matrixin family protein 0.0567 0.1996 0.1994
Echinococcus multilocularis purine nucleoside phosphorylase 0.014 0.0415 0.0414
Echinococcus multilocularis carbonic anhydrase 0.1477 0.5368 0.5367
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.0134 0.0327
Mycobacterium tuberculosis Probable dehydrogenase 0.009 0.0231 0.0569
Schistosoma mansoni alpha-glucosidase 0.0148 0.0446 0.0444
Schistosoma mansoni hypothetical protein 0.1477 0.5368 0.5367
Schistosoma mansoni hypothetical protein 0.0356 0.1217 0.1215
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.014 0.0415 0.0909
Echinococcus multilocularis purine nucleoside phosphorylase 0.014 0.0415 0.0414
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.014 0.0415 0.1681
Mycobacterium ulcerans glutaminase 0.0289 0.0968 0.2417
Leishmania major trypanothione reductase 0.004 0.0043 0.0039
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0029 0.0004 0.0002
Echinococcus granulosus methylthioadenosine phosphorylase 0.0029 0.0004 0.0002
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1477 0.5368 0.5367
Schistosoma mansoni methylthioadenosine phosphorylase 0.0029 0.0004 0.0002
Brugia malayi RNA binding protein 0.0064 0.0134 0.0132
Schistosoma mansoni purine nucleoside phosphorylase 0.014 0.0415 0.0414
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.0415 0.0414
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.014 0.0415 0.1032
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.01 0.0268 0.1078
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0002 0.0002
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.206 0.753 0.7529
Echinococcus multilocularis purine nucleoside phosphorylase 0.014 0.0415 0.0414
Echinococcus multilocularis purine nucleoside phosphorylase 0.0111 0.0308 0.0306
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0038 0.0034
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0134 0.0132
Echinococcus multilocularis uridine phosphorylase 1 0.0029 0.0004 0.0002
Echinococcus granulosus tar DNA binding protein 0.0064 0.0134 0.0132
Echinococcus granulosus thioredoxin glutathione reductase 0.004 0.0045 0.0043
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1477 0.5368 0.5368
Echinococcus granulosus lysosomal alpha glucosidase 0.0172 0.0535 0.0533
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0134 0.0132
Brugia malayi Matrixin family protein 0.0567 0.1996 0.1994
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0038 1
Treponema pallidum pfs protein (pfs) 0.0029 0.0004 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.014 0.0415 0.0414
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0134 0.0132
Echinococcus multilocularis purine nucleoside phosphorylase 0.014 0.0415 0.0414
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0038 0.0036
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0029 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.069 0.2453 0.2453
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.01 0.0268 0.0662
Schistosoma mansoni purine nucleoside phosphorylase 0.014 0.0415 0.0414
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.009 0.0231 0.0569
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.0134 0.0132
Onchocerca volvulus 0.01 0.0266 0.0579
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0038 0.0355
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.1105 0.3991 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0038 0.0355
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.009 0.0231 0.0569
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1477 0.5368 0.5367
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0038 0.0038
Onchocerca volvulus Matrilysin homolog 0.1257 0.4553 1
Loa Loa (eye worm) hypothetical protein 0.0469 0.1632 0.1632
Mycobacterium leprae Probable anthranilate phosphoribosyltransferase TrpD 0.0312 0.1052 0.428
Brugia malayi Putative carbonic anhydrase 5 precursor 0.2727 1 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0172 0.0535 0.0535
Brugia malayi TAR-binding protein 0.0064 0.0134 0.0132
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0038 1
Echinococcus granulosus geminin 0.0356 0.1217 0.1215
Mycobacterium ulcerans purine nucleoside phosphorylase 0.014 0.0415 0.1032
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0038 0.0036
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.2727 1 1
Echinococcus multilocularis dnaJ subfamily C 6 0.0065 0.0136 0.0134
Loa Loa (eye worm) hypothetical protein 0.0567 0.1996 0.1996
Echinococcus granulosus carbonic anhydrase 0.1477 0.5368 0.5367
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0134 0.0132
Schistosoma mansoni carbonic anhydrase-related 0.1477 0.5368 0.5367
Brugia malayi Thioredoxin reductase 0.004 0.0043 0.0041
Brugia malayi Matrixin family protein 0.0567 0.1996 0.1994
Leishmania major alpha glucosidase II subunit, putative 0.0038 0.0038 0.0034
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0038 0.0355
Loa Loa (eye worm) matrixin family protein 0.137 0.4973 0.4973
Trypanosoma brucei glucosidase, putative 0.0038 0.0038 0.0034
Echinococcus granulosus carbonic anhydrase 0.1477 0.5368 0.5367
Mycobacterium tuberculosis Probable oxidoreductase 0.01 0.0268 0.0662
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0567 0.1996 0.1994
Mycobacterium tuberculosis Putative ferredoxin reductase 0.009 0.0231 0.0569
Loa Loa (eye worm) hypothetical protein 0.0469 0.1632 0.1632
Brugia malayi Matrixin family protein 0.0567 0.1996 0.1994
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0038 0.0355
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0111 0.0308 0.0306
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0134 0.0134
Loa Loa (eye worm) matrix metalloproteinase 0.0567 0.1996 0.1996
Toxoplasma gondii thioredoxin reductase 0.004 0.0043 0.0073
Chlamydia trachomatis AMP nucleosidase 0.0029 0.0004 0.5
Brugia malayi MTAP 0.0029 0.0004 0.0002
Loa Loa (eye worm) glutaminase 0.0289 0.0968 0.0968
Toxoplasma gondii hypothetical protein 0.1477 0.5368 1
Plasmodium vivax thioredoxin reductase, putative 0.004 0.0043 1
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0837 0.2996 0.2995
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.009 0.0231 0.0569
Loa Loa (eye worm) glutathione reductase 0.004 0.0043 0.0043
Schistosoma mansoni hypothetical protein 0.0065 0.0136 0.0134

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 8.09 Antagonist activity at human H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs ChEMBL. 20382018
Ki (binding) = 5.3 nM Binding affinity to human histamine H3 receptor ChEMBL. 20382018

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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