Detailed information for compound 107813

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.558 | Formula: C25H31N7O4
  • H donors: 3 H acceptors: 5 LogP: -0.54 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CCNC(=O)C)NCCN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2
  • InChi: 1S/C25H31N7O4/c1-18(33)26-10-8-22(34)27-11-12-30-13-15-31(16-14-30)17-23(35)32-21-7-3-2-5-19(21)25(36)29-20-6-4-9-28-24(20)32/h2-7,9H,8,10-17H2,1H3,(H,26,33)(H,27,34)(H,29,36)
  • InChiKey: FTSYUMRTYVZTSI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Entamoeba histolytica fatty acid elongase, putative 0.0216 0.1152 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0074 0.0285 0.0873
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0049 0.0149
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.0227 0.1375
Entamoeba histolytica fatty acid elongase, putative 0.0216 0.1152 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0129 0.0251
Toxoplasma gondii thioredoxin reductase 0.004 0.0078 0.1617
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.1665 1 1
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0049 0.0479
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0103 0.0457 0.041
Plasmodium falciparum thioredoxin reductase 0.004 0.0078 0.004
Brugia malayi glutaminase DH11.1 0.0562 0.3265 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0092 0.0394 0.0347
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0227 0.0555
Trichomonas vaginalis maltase-glucoamylase, putative 0.0074 0.0285 0.0873
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0103 0.0457 1
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0049 0.0479
Entamoeba histolytica fatty acid elongase, putative 0.0216 0.1152 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0129 0.0251
Schistosoma mansoni alpha glucosidase 0.0074 0.0285 0.0735
Leishmania major trypanothione reductase 0.004 0.0078 0.0471
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.0285 0.1724
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0412 0.2348 0.7191
Loa Loa (eye worm) glutaminase 0.0562 0.3265 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0074 0.0285 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0074 0.0285 0.0873
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0412 0.2348 0.7191
Trypanosoma brucei pyruvate kinase 1 0.0036 0.0049 0.0294
Brugia malayi glutathione reductase 0.004 0.0078 0.0238
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.0227 0.082
Trypanosoma brucei glucosidase, putative 0.0074 0.0285 0.1724
Plasmodium vivax thioredoxin reductase, putative 0.004 0.0078 0.004
Echinococcus multilocularis lysosomal alpha glucosidase 0.0335 0.1878 0.366
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0227 0.0555
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0034 0.0038 0.0069
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0074 0.0285 0.0873
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.1665 1 1
Loa Loa (eye worm) thioredoxin reductase 0.004 0.0078 0.0238
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0129 0.0397
Toxoplasma gondii hypothetical protein 0.0048 0.0125 0.3517
Echinococcus multilocularis thioredoxin glutathione reductase 0.0041 0.0081 0.0153
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0049 0.0149
Echinococcus granulosus lysosomal alpha glucosidase 0.0335 0.1878 0.7964
Plasmodium vivax pyruvate kinase, putative 0.0036 0.0049 0.0011
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0092 0.0394 0.8461
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0034 0.0038 0.0229
Schistosoma mansoni alpha-glucosidase 0.0288 0.1593 0.48
Leishmania major mitochondrial DNA polymerase beta 0.0298 0.1653 1
Trypanosoma cruzi trypanothione reductase, putative 0.004 0.0078 0.0471
Loa Loa (eye worm) glutaminase 2 0.0562 0.3265 1
Mycobacterium ulcerans hypothetical protein 0.0157 0.0791 0.0746
Brugia malayi Augmenter of liver regeneration 0.0034 0.0038 0.0116
Trichomonas vaginalis sucrase-isomaltase, putative 0.0074 0.0285 0.0873
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.0227 0.7664
Trichomonas vaginalis pyruvate kinase, putative 0.0036 0.0049 0.0149
Trichomonas vaginalis glutaminase, putative 0.0562 0.3265 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0412 0.2348 0.4578
Schistosoma mansoni hypothetical protein 0.0167 0.0853 0.2502
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0143 0.0866
Brugia malayi Glycosyl hydrolases family 31 protein 0.0335 0.1878 0.5751
Plasmodium falciparum glutathione reductase 0.004 0.0078 0.004
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0074 0.0285 0.0873
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0034 0.0038 0.0229
Giardia lamblia Pyruvate kinase 0.0036 0.0049 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1665 1 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0036 0.0049 0.0294
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0129 0.0397
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0129 0.0397
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.1665 1 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0036 0.0049 0.0294
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0092 0.0394 0.0347
Trichomonas vaginalis pyruvate kinase, putative 0.0036 0.0049 0.0149
Plasmodium falciparum pyruvate kinase 0.0036 0.0049 0.0011
Trypanosoma brucei pyruvate kinase 1, putative 0.0036 0.0049 0.0294
Trypanosoma brucei trypanothione reductase 0.004 0.0078 0.0471
Mycobacterium tuberculosis Probable reductase 0.0092 0.0394 0.0347
Leishmania major hypothetical protein, conserved 0.0034 0.0038 0.0229
Mycobacterium ulcerans glutaminase 0.0562 0.3265 0.3232
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0129 0.0251
Echinococcus multilocularis pyruvate kinase 0.0036 0.0049 0.009
Echinococcus granulosus thioredoxin glutathione reductase 0.0041 0.0081 0.0187
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0298 0.1653 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0074 0.0285 0.107
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0227 0.0179
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0227 0.0179
Mycobacterium tuberculosis Conserved hypothetical protein 0.0157 0.0791 0.0746
Leishmania major pyruvate kinase 0.0036 0.0049 0.0294
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0103 0.0457 0.041
Echinococcus granulosus pyruvate kinase 0.0036 0.0049 0.0047
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0092 0.0394 0.0347
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0087 0.0527
Trichomonas vaginalis alpha-glucosidase, putative 0.0074 0.0285 0.0873
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0087 0.0527
Echinococcus multilocularis lysosomal alpha glucosidase 0.0335 0.1878 0.366
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0034 0.0038 0.0229
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0074 0.0285 0.2475
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0074 0.0285 0.0873
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0087 0.0527
Toxoplasma gondii pyruvate kinase PyK1 0.0036 0.0049 0.0437
Onchocerca volvulus 0.0194 0.1015 1
Schistosoma mansoni glutaminase 0.0562 0.3265 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0034 0.0038 0.0229
Trichomonas vaginalis alpha-glucosidase, putative 0.0074 0.0285 0.0873
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.0693 0.4194
Mycobacterium tuberculosis Probable oxidoreductase 0.0103 0.0457 0.041
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0867 0.5125 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.1665 1 1
Leishmania major alpha glucosidase II subunit, putative 0.0074 0.0285 0.1724
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.0285 0.1724
Trichomonas vaginalis alpha-glucosidase, putative 0.0074 0.0285 0.0873
Entamoeba histolytica fatty acid elongase, putative 0.0216 0.1152 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0335 0.1878 0.5751
Onchocerca volvulus Pyruvate kinase homolog 0.0036 0.0049 0.0479
Echinococcus multilocularis geminin 0.0167 0.0853 0.1661
Echinococcus multilocularis neutral alpha glucosidase AB 0.0074 0.0285 0.0551
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0092 0.0394 0.0347
Echinococcus granulosus geminin 0.0167 0.0853 0.353
Echinococcus granulosus pyruvate kinase 0.0036 0.0049 0.0047
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0129 0.0247
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.1665 1 0.5
Schistosoma mansoni alpha-glucosidase 0.0288 0.1593 0.48
Brugia malayi Glycosyl hydrolases family 31 protein 0.0074 0.0285 0.0873
Leishmania major pyruvate kinase 0.0036 0.0049 0.0294
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0298 0.1653 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0074 0.0285 0.2475
Loa Loa (eye worm) glutathione reductase 0.004 0.0078 0.0238
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0298 0.1653 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0227 0.0179
Loa Loa (eye worm) pyruvate kinase 0.0036 0.0049 0.0149
Mycobacterium tuberculosis Probable dehydrogenase 0.0092 0.0394 0.0347
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.0227 0.0179
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0412 0.2348 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0087 0.0527
Brugia malayi Thioredoxin reductase 0.004 0.0078 0.0238
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0412 0.2348 0.7149
Entamoeba histolytica fatty acid elongase, putative 0.0216 0.1152 1
Loa Loa (eye worm) hepatopoietin HPO2 0.0034 0.0038 0.0116
Loa Loa (eye worm) hypothetical protein 0.0036 0.0049 0.0149
Plasmodium vivax glutathione reductase, putative 0.004 0.0078 0.004
Brugia malayi Pyruvate kinase, M2 isozyme 0.0036 0.0049 0.0149
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0129 0.0247
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.004 0.0078 0.0029
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.0693 0.4194
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0129 0.0397
Echinococcus multilocularis pyruvate kinase 0.0036 0.0049 0.009
Schistosoma mansoni hypothetical protein 0.0167 0.0853 0.2502
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0141 0.0693 0.4194
Brugia malayi Pyruvate kinase, muscle isozyme 0.0036 0.0049 0.0149
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.1665 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.0227 0.0438

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) uM Inhibition of binding of [3H]-N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells ChEMBL. 2066986
Ki (binding) 0 uM Inhibition of binding of [3H]-N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells ChEMBL. 2066986
Ki (binding) = 34.5 uM Inhibition of binding of [3H]-N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane. ChEMBL. 2066986
Ki (binding) = 34.5 uM Inhibition of binding of [3H]-N-methylscopolamine to muscarinic acetylcholine receptor M2 of rat heart tissue membrane. ChEMBL. 2066986
Ki (binding) = 39.4 uM Inhibition of binding of [3H]-N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells. ChEMBL. 2066986
Ki (binding) = 39.4 uM Inhibition of binding of [3H]-N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells. ChEMBL. 2066986
Ki (binding) > 100 uM Inhibition of binding of [3H]-N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells. ChEMBL. 2066986
Ki (binding) > 100 uM Inhibition of binding of [3H]-N-methylscopolamine to muscarinic acetylcholine receptor M3 of transfected rat A9L cells. ChEMBL. 2066986

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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