Detailed information for compound 1778041

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 331.436 | Formula: C16H21N5OS
  • H donors: 3 H acceptors: 1 LogP: 1.73 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1ccc2c(c1)OCCN2)NCCCn1cncc1C
  • InChi: 1S/C16H21N5OS/c1-12-10-17-11-21(12)7-2-5-19-16(23)20-13-3-4-14-15(9-13)22-8-6-18-14/h3-4,9-11,18H,2,5-8H2,1H3,(H2,19,20,23)
  • InChiKey: JNEFRFOQBZMTIU-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 glutaminyl-peptide cyclotransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis glutaminyl peptide cyclotransferase Get druggable targets OG5_129821 All targets in OG5_129821
Echinococcus granulosus glutaminyl peptide cyclotransferase Get druggable targets OG5_129821 All targets in OG5_129821
Brugia malayi Peptidase family M28 containing protein Get druggable targets OG5_129821 All targets in OG5_129821
Schistosoma japonicum ko:K00683 glutaminyl-peptide cyclotransferase [EC2.3.2.5], putative Get druggable targets OG5_129821 All targets in OG5_129821
Onchocerca volvulus Glutaminyl cyclase homolog Get druggable targets OG5_129821 All targets in OG5_129821
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129821 All targets in OG5_129821
Schistosoma mansoni glutaminyl cyclase (M28 family) Get druggable targets OG5_129821 All targets in OG5_129821

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 glutaminyl-peptide cyclotransferase 361 aa 292 aa 21.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0021 0.1044 0.4188
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0223 0.0223
Brugia malayi ecdysteroid receptor 0.0011 0.0223 0.0223
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.1365 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0028 0.1578 0.6337
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0223 0.0223
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.1578 0.6357
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0022 0.1066 0.0862
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.1365 0.5467
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0223 0.0223
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0022 0.1066 0.0862
Onchocerca volvulus Fxna peptidase homolog 0.0022 0.1066 0.0912
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0223 0.0223
Toxoplasma gondii hypothetical protein 0.0022 0.1066 0.4859
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.001 0.0169 0.0683
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF 0.001 0.0169 0.0634
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0027 0.1449 0.5856
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.0223 0.0055
Loa Loa (eye worm) hypothetical protein 0.0022 0.1066 0.0862
Mycobacterium ulcerans thioesterase TesA 0.0022 0.1104 0.443
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0022 0.1104 0.4398
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0011 0.0214 0.0864
Loa Loa (eye worm) hypothetical protein 0.0019 0.0862 0.0653
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0223 0.0223
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0022 0.1066 0.0862
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.0223 0.0055
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0028 0.1578 0.6357
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0019 0.0862 0.3449
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.001 0.0169 0.0169
Schistosoma mansoni nicalin (M28 family) 0.0022 0.1066 0.1066
Mycobacterium ulcerans polyketide synthase Pks13 0.004 0.2475 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.1365 0.5492
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0017 0.0721 0.1871
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0018 0.0747 0.2981
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0223 0.0223
Trypanosoma brucei glutaminyl cyclase, putative 0.0022 0.1066 0.5
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.004 0.2475 1
Mycobacterium tuberculosis Conserved protein 0.0022 0.1066 0.4306
Brugia malayi nuclear receptor NHR-88 0.0011 0.0223 0.0223
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.1365 1
Trypanosoma cruzi glutaminyl cyclase, putative 0.0022 0.1066 0.5
Loa Loa (eye worm) acyl carrier protein 0.0012 0.0329 0.0108
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0008 0.0013 0.0052
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0027 0.1449 0.5856
Brugia malayi leucyl aminopeptidase 0.0022 0.1066 0.1066
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0032 0.1897 0.7666
Leishmania major glutaminyl cyclase, putative 0.0022 0.1066 0.7807
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0032 0.1897 0.1712
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0136 1 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0019 0.0852 0.3005
Giardia lamblia Methyltransferase like 2 0.0008 0 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0223 0.0223
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.0862 0.5
Mycobacterium ulcerans hypothetical protein 0.0026 0.1365 0.5492
Mycobacterium leprae Probable polyketide synthase Pks1 0.0028 0.1578 0.6337
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0018 0.0747 0.2941
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0019 0.0865 0.3495
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0022 0.1066 0.4306
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0223 0.0223
Mycobacterium ulcerans Type I modular polyketide synthase 0.0027 0.1449 0.5834
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0223 0.0223
Toxoplasma gondii type I fatty acid synthase, putative 0.0029 0.166 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0223 0.0223
Loa Loa (eye worm) hypothetical protein 0.0136 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0862 0.0653
Onchocerca volvulus 0.0026 0.1365 0.1217
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.1066 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.1365 0.5516
Loa Loa (eye worm) hypothetical protein 0.0026 0.1365 0.1168
Brugia malayi steroid hormone receptor 0.0011 0.0223 0.0223
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0022 0.1066 0.1066
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE 0.001 0.0169 0.0634
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.0223 0.0055
Brugia malayi AMP-binding enzyme family protein 0.0026 0.1365 0.1365
Mycobacterium ulcerans thioesterase 0.0022 0.1104 0.443
Loa Loa (eye worm) leucyl aminopeptidase 0.0022 0.1066 0.0862
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0223 0.0223
Mycobacterium leprae Polyketide synthase Pks13 0.004 0.2475 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.1365 0.5516
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0028 0.1578 0.6376
Onchocerca volvulus Fatty acid synthase homolog 0.0048 0.3114 0.2996
Onchocerca volvulus 0.0054 0.357 0.3459
Onchocerca volvulus 0.0011 0.0223 0.0055
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0136 1 1
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0022 0.1066 0.4276
Brugia malayi AMP-binding enzyme family protein 0.0032 0.1897 0.1897
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0009 0.0088 0.0356
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0028 0.1578 0.6337
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0026 0.1386 0.5599
Onchocerca volvulus Fxna peptidase homolog 0.0022 0.1066 0.0912
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0223 0.0223
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0051 0.3307 0.3307
Loa Loa (eye worm) hypothetical protein 0.0015 0.0537 0.0321
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0223 0.0223
Loa Loa (eye worm) hypothetical protein 0.0046 0.2941 0.278
Mycobacterium ulcerans acyl-CoA synthetase 0.001 0.0169 0.0634
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0026 0.1386 0.5599
Mycobacterium ulcerans polyketide synthase 0.0027 0.1449 0.5834
Loa Loa (eye worm) hypothetical protein 0.0022 0.1066 0.0862
Brugia malayi AMP-binding enzyme family protein 0.0026 0.1365 0.1365
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.1066 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.1365 0.5492
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0781 0.3155
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.001 0.0169 0.0683
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0781 0.3155
Trichomonas vaginalis conserved hypothetical protein 0.0022 0.1066 1
Trypanosoma cruzi glutaminyl cyclase, putative 0.0022 0.1066 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0862 0.5
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0223 0.0223
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0223 0.0223
Loa Loa (eye worm) hypothetical protein 0.0022 0.1066 0.0862
Loa Loa (eye worm) hypothetical protein 0.0022 0.1066 0.0862
Mycobacterium ulcerans polyketide synthase Pks9 0.0018 0.0747 0.2981
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.1365 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.1365 0.5492
Loa Loa (eye worm) hypothetical protein 0.0019 0.0862 0.0653
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0223 0.0223
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.001 0.0169 0.0683
Brugia malayi nuclear hormone receptor 0.0011 0.0223 0.0223
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.1365 0.5492
Loa Loa (eye worm) hypothetical protein 0.0019 0.0862 0.0653
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0022 0.1066 0.0862
Mycobacterium ulcerans Type I modular polyketide synthase 0.0027 0.1449 0.5834
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0223 0.0223
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0223 0.0223
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0027 0.1449 0.581
Leishmania major hypothetical protein, conserved 0.0022 0.1066 0.7807
Onchocerca volvulus 0.0032 0.1897 0.1758
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0136 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0781 0.3155
Mycobacterium tuberculosis Probable thioesterase TesA 0.0022 0.1104 0.4459
Mycobacterium ulcerans fatty acid synthase Fas 0.0008 0.0027 0.0056
Mycobacterium ulcerans phenyloxazoline synthase MbtB 0.001 0.0169 0.0634
Entamoeba histolytica acyl-CoA synthetase, putative 0.0028 0.1575 1
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0022 0.1066 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0862 0.3483
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0027 0.1449 0.1449
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.0862 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0027 0.1449 0.5856
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0223 0.0223
Loa Loa (eye worm) hypothetical protein 0.0026 0.1365 0.1168
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0223 0.0223
Mycobacterium tuberculosis Polyketide synthase Pks13 0.004 0.2475 1
Toxoplasma gondii peptidase, M28 family protein 0.0022 0.1066 0.4859
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.001 0.0169 0.0581
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0008 0.0027 0.0108
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0223 0.0223
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0223 0.0223
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.1365 0.5467
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0223 0.0223
Onchocerca volvulus 0.0022 0.1066 0.0912
Mycobacterium ulcerans polyketide synthase 0.0028 0.1578 0.6357
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) 0.001 0.0169 0.0634
Onchocerca volvulus Fxna peptidase homolog 0.0022 0.1066 0.0912
Mycobacterium ulcerans Type I modular polyketide synthase 0.0027 0.1449 0.5834
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.1365 0.5492
Schistosoma mansoni Fxna peptidase (M28 family) 0.0022 0.1066 0.1066
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0022 0.1071 0.4329
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.1578 0.6376
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0022 0.1066 0.0862
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0223 0.0223
Loa Loa (eye worm) hypothetical protein 0.0026 0.1365 0.1168
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.1365 0.5492
Mycobacterium ulcerans hypothetical protein 0.0022 0.1066 0.4276
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0022 0.1066 0.1066
Schistosoma mansoni coup transcription factor 0.0011 0.0223 0.0223
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.1365 0.5492
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0223 0.0223
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0027 0.1449 0.5834
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.001 0.0169 0.0683
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0223 0.0223
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0223 0.0223
Brugia malayi AMP-binding enzyme family protein 0.0026 0.1365 0.1365
Brugia malayi FXNA 0.0022 0.1066 0.1066
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0027 0.1449 0.581
Onchocerca volvulus Glutaminyl cyclase homolog 0.0136 1 1
Brugia malayi AMP-binding enzyme family protein 0.0009 0.0094 0.0094
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0021 0.1044 0.4188
Loa Loa (eye worm) fatty acid synthase 0.0026 0.1422 0.1226
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.0781 0.3155
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0028 0.1578 0.6376
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0021 0.1044 0.4155
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0015 0.0554 0.224
Loa Loa (eye worm) hypothetical protein 0.0019 0.0862 0.0653
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0223 0.0223
Brugia malayi nicalin 0.0022 0.1066 0.1066

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1070 nM Inhibition of human glutaminyl cyclase expressed in HEK293 cells using L-glutaminyl-beta-naphthylamine as substrate after 1 hr by fluorometric analysis ChEMBL. 23643900

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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