Detailed information for compound 132937

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.532 | Formula: C22H35N3O2
  • H donors: 2 H acceptors: 1 LogP: 3.88 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCCC1)NCCCOc1cccc(c1)CN1CCCCC1
  • InChi: 1S/C22H35N3O2/c26-22(24-20-10-3-1-4-11-20)23-13-8-16-27-21-12-7-9-19(17-21)18-25-14-5-2-6-15-25/h7,9,12,17,20H,1-6,8,10-11,13-16,18H2,(H2,23,24,26)
  • InChiKey: RJDVDVICWURDHU-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
Cavia porcellus Histamine H2 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi GnHR receptor homolog Histamine H2 receptor   359 aa 295 aa 21.4 %
Loa Loa (eye worm) hypothetical protein Histamine H2 receptor   359 aa 311 aa 23.8 %
Echinococcus multilocularis orexin receptor type 2 Histamine H2 receptor   359 aa 293 aa 23.2 %
Onchocerca volvulus Histamine H2 receptor   359 aa 291 aa 18.2 %
Schistosoma mansoni peptide (allatostatin)-like receptor Histamine H2 receptor   359 aa 310 aa 25.2 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Histamine H2 receptor   359 aa 370 aa 20.3 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Histamine H2 receptor   359 aa 325 aa 24.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Histamine H2 receptor   359 aa 353 aa 32.9 %
Onchocerca volvulus Cyclin-dependent kinase 20 homolog Histamine H2 receptor   359 aa 362 aa 21.8 %
Onchocerca volvulus Histamine H2 receptor   359 aa 311 aa 22.2 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Histamine H2 receptor   359 aa 393 aa 20.1 %
Onchocerca volvulus Histamine H2 receptor   359 aa 325 aa 24.3 %
Onchocerca volvulus Histamine H2 receptor   359 aa 342 aa 21.6 %
Onchocerca volvulus Histamine H2 receptor   359 aa 289 aa 26.0 %
Loa Loa (eye worm) hypothetical protein Histamine H2 receptor   359 aa 296 aa 27.4 %
Echinococcus granulosus orexin receptor type 2 Histamine H2 receptor   359 aa 296 aa 22.6 %
Schistosoma mansoni adenoreceptor Histamine H2 receptor   359 aa 309 aa 27.2 %
Onchocerca volvulus Histamine H2 receptor   359 aa 303 aa 23.4 %
Onchocerca volvulus Histamine H2 receptor   359 aa 319 aa 26.0 %
Schistosoma mansoni neuropeptide F-like receptor Histamine H2 receptor   359 aa 302 aa 21.5 %
Echinococcus granulosus thyrotropin releasing hormone receptor Histamine H2 receptor   359 aa 319 aa 25.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Histamine H2 receptor   359 aa 318 aa 24.8 %
Echinococcus granulosus allatostatin A receptor Histamine H2 receptor   359 aa 328 aa 25.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Histamine H2 receptor   359 aa 291 aa 20.6 %
Loa Loa (eye worm) neuropeptide F receptor Histamine H2 receptor   359 aa 289 aa 23.5 %
Schistosoma mansoni biogenic amine (5HT) receptor Histamine H2 receptor   359 aa 348 aa 32.5 %
Onchocerca volvulus Histamine H2 receptor   359 aa 296 aa 22.3 %
Brugia malayi hypothetical protein Histamine H2 receptor   359 aa 292 aa 20.9 %
Onchocerca volvulus Histamine H2 receptor   359 aa 330 aa 32.1 %
Echinococcus multilocularis allatostatin A receptor Histamine H2 receptor   359 aa 351 aa 25.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Histamine H2 receptor   359 aa 305 aa 24.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Histamine H2 receptor   359 aa 301 aa 28.6 %
Schistosoma japonicum Rhodopsin, putative Histamine H2 receptor   359 aa 319 aa 20.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0588 0.7055 0.8958
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0061 0.0463 0.0463
Echinococcus multilocularis GPCR, family 2 0.0032 0.0105 0.0283
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0008 0.0014
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0089 0.082 0.2803
Loa Loa (eye worm) hypothetical protein 0.0032 0.0105 0.021
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0061 0.0463 0.1247
Brugia malayi Pre-SET motif family protein 0.0061 0.0463 0.0926
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0089 0.082 0.2803
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.0972 0.1945
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0105 0.021
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0089 0.082 0.2803
Giardia lamblia NADH oxidase lateral transfer candidate 0.0089 0.082 1
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0571 0.1142
Echinococcus granulosus snurportin 1 0.0321 0.3713 1
Entamoeba histolytica hypothetical protein 0.0036 0.015 1
Brugia malayi Thioredoxin reductase 0.0258 0.2926 0.5855
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0105 0.0283
Schistosoma mansoni hypothetical protein 0.0321 0.3713 0.3713
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0061 0.0463 0.1247
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0588 0.7055 0.8958
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0089 0.082 0.2803
Loa Loa (eye worm) hypothetical protein 0.003 0.0079 0.0158
Trichomonas vaginalis glutathione reductase, putative 0.0089 0.082 0.1432
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0258 0.2926 0.3716
Plasmodium falciparum importin beta, putative 0.003 0.0079 0.027
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0089 0.082 0.2803
Loa Loa (eye worm) glutathione reductase 0.0258 0.2926 0.5855
Entamoeba histolytica hypothetical protein 0.0036 0.015 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0089 0.082 1
Loa Loa (eye worm) thioredoxin reductase 0.0258 0.2926 0.5855
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0588 0.7055 0.8958
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0089 0.082 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0089 0.082 0.2803
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0654 0.7875 1
Echinococcus multilocularis importin subunit beta 1 0.003 0.0079 0.0213
Plasmodium vivax thioredoxin reductase, putative 0.0258 0.2926 1
Leishmania major trypanothione reductase 0.0258 0.2926 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0089 0.082 0.2803
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0089 0.082 0.2803
Loa Loa (eye worm) hypothetical protein 0.0101 0.0972 0.1945
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0089 0.082 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0089 0.082 0.1641
Mycobacterium tuberculosis Probable dehydrogenase 0.0588 0.7055 0.8958
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.0972 0.1945
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.015 0.0405
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0079 0.027
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0089 0.082 0.2209
Trypanosoma cruzi trypanothione reductase, putative 0.0089 0.082 0.2803
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0089 0.082 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0089 0.082 0.2803
Schistosoma mansoni hypothetical protein 0.0069 0.0571 0.0571
Entamoeba histolytica hypothetical protein 0.0036 0.015 1
Plasmodium vivax importin-beta 2, putative 0.003 0.0079 0.027
Trypanosoma brucei trypanothione reductase 0.0258 0.2926 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0061 0.0463 0.0463
Leishmania major importin beta-1 subunit, putative 0.0024 0.0008 0.0028
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0079 0.027
Toxoplasma gondii NADPH-glutathione reductase 0.0089 0.082 0.2803
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0089 0.082 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0571 0.1142
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0089 0.082 0.2803
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.015 0.0405
Plasmodium falciparum glutathione reductase 0.0089 0.082 0.2803
Brugia malayi glutathione reductase 0.0258 0.2926 0.5855
Brugia malayi hypothetical protein 0.0036 0.015 0.0301
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0089 0.082 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0105 0.0283
Brugia malayi Pre-SET motif family protein 0.0424 0.4998 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0654 0.7875 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0061 0.0463 0.0463
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0105 0.021
Treponema pallidum NADH oxidase 0.0089 0.082 1
Schistosoma mansoni hypothetical protein 0.0032 0.0105 0.0105
Mycobacterium tuberculosis Probable oxidoreductase 0.0654 0.7875 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0061 0.0463 0.0463
Brugia malayi Importin beta-1 subunit 0.003 0.0079 0.0158
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0008 0.0014
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0079 0.027
Loa Loa (eye worm) hypothetical protein 0.0061 0.0463 0.0926
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0089 0.082 0.2803
Plasmodium vivax SET domain protein, putative 0.0061 0.0463 0.1582
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.0972 0.1945
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0588 0.7055 0.8958
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0424 0.4998 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0105 0.0283
Echinococcus multilocularis thioredoxin glutathione reductase 0.0259 0.2945 0.7933
Echinococcus granulosus importin subunit beta 1 0.003 0.0079 0.0213
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0089 0.082 0.2803
Trichomonas vaginalis mercuric reductase, putative 0.0089 0.082 0.1432
Plasmodium falciparum thioredoxin reductase 0.0258 0.2926 1
Plasmodium vivax glutathione reductase, putative 0.0258 0.2926 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0089 0.082 0.082
Onchocerca volvulus 0.0482 0.573 1
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.015 0.015
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0066 0.0524 0.1048
Trypanosoma cruzi trypanothione reductase, putative 0.0258 0.2926 1
Onchocerca volvulus 0.0061 0.0463 0.0808
Schistosoma mansoni hypothetical protein 0.0036 0.015 0.015
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0654 0.7875 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0089 0.082 0.2803
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0059 0.0435 0.1172
Echinococcus granulosus thioredoxin glutathione reductase 0.0259 0.2945 0.7933
Entamoeba histolytica hypothetical protein 0.0024 0.0008 0.0539
Entamoeba histolytica hypothetical protein 0.0036 0.015 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0008 0.0014
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0321 0.3713 0.7428
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0089 0.082 0.2803
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0089 0.082 0.1042
Schistosoma mansoni hypothetical protein 0.0032 0.0105 0.0105
Brugia malayi RNA, U transporter 1 0.0085 0.0772 0.1544
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0105 0.0283
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0089 0.082 0.2803
Schistosoma mansoni importin beta-1 0.003 0.0079 0.0079
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0089 0.082 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0089 0.082 0.2803
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0105 0.021
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0089 0.082 0.2803
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0061 0.0463 0.1582
Plasmodium falciparum glutathione reductase 0.0258 0.2926 1
Echinococcus multilocularis snurportin 1 0.0321 0.3713 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0089 0.082 0.2803
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0588 0.7055 0.8958
Echinococcus granulosus GPCR family 2 0.0032 0.0105 0.0283
Mycobacterium tuberculosis Probable reductase 0.0588 0.7055 0.8958
Schistosoma mansoni hypothetical protein 0.0032 0.0105 0.0105
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0089 0.082 0.2209
Schistosoma mansoni hypothetical protein 0.0032 0.0105 0.0105
Plasmodium falciparum thioredoxin reductase 0.0089 0.082 0.2803
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0066 0.0524 0.1048
Trichomonas vaginalis set domain proteins, putative 0.0482 0.573 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0089 0.082 0.2803
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0008 0.0028
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0089 0.082 0.2803
Schistosoma mansoni amine GPCR 0.0203 0.2239 0.2239
Toxoplasma gondii thioredoxin reductase 0.0258 0.2926 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0061 0.0463 0.1247

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 3 % Gastric antisecretory activity in rat (in vivo) ChEMBL. 1352351
Inhibition (functional) = 39.3 % In vivo gastric mucosal protective activity against gastric mucosal lesions induced by 0.6 N HCl in rats. ChEMBL. 1352351
Inhibition (functional) = 77.9 % In vivo gastric antisecretory activity in acute fistula rats ChEMBL. 1352351
Kd (binding) = 7.36 In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria. ChEMBL. 1352351
pA2 (binding) = 7.36 In vitro inhibitory activity against histamine H2-receptor in isolated Guinea pig right atria. ChEMBL. 1352351

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.