Detailed information for compound 275971

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 279.378 | Formula: C15H25N3O2
  • H donors: 2 H acceptors: 3 LogP: 2.25 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCCNC(=O)c1c(O)cc(nc1C)C)CC
  • InChi: 1S/C15H25N3O2/c1-5-18(6-2)9-7-8-16-15(20)14-12(4)17-11(3)10-13(14)19/h10H,5-9H2,1-4H3,(H,16,20)(H,17,19)
  • InChiKey: UDHJREUPYYHCJI-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
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4295 1 1
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.0039 0.0031 0.003
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.4295 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4295 1 1
Echinococcus granulosus dynactin 5 p25 0.0069 0.0099 0.0099
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1622 0.3738 0.3738
Schistosoma mansoni carbonic anhydrase-related 0.1622 0.3738 0.3738
Trypanosoma brucei carbonic anhydrase-like protein 0.4295 1 1
Trichomonas vaginalis conserved hypothetical protein 0.2 0.4625 1
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0069 0.0099 1
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0021 0.0021
Leishmania major carbonic anhydrase family protein, putative 0.146 0.336 0.3339
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0577 0.129 0.3884
Toxoplasma gondii hypothetical protein 0.1622 0.3738 0.5
Echinococcus multilocularis carbonic anhydrase II 0.4295 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0791 0.1791 0.1791
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1622 0.3738 0.3738
Echinococcus granulosus carbonic anhydrase 0.1622 0.3738 0.3738
Brugia malayi Putative carbonic anhydrase 5 precursor 0.4295 1 1
Echinococcus multilocularis carbonic anhydrase 0.1622 0.3738 0.3738
Brugia malayi PAS domain containing protein 0.0047 0.005 0.005
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0021 0.0021
Brugia malayi hypoxia-induced factor 1 0.0147 0.0282 0.0282
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.146 0.336 1
Loa Loa (eye worm) hypothetical protein 0.1622 0.3738 0.3738
Schistosoma mansoni carbonic anhydrase-related 0.1622 0.3738 0.3738
Leishmania major carbonic anhydrase-like protein 0.4295 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1622 0.3738 0.3738
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0069 0.0099 0.0211
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4295 1 1
Schistosoma mansoni hypothetical protein 0.1622 0.3738 0.3738
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0069 0.0099 1
Schistosoma mansoni carbonic anhydrase-related 0.1622 0.3738 0.3738
Loa Loa (eye worm) hypoxia-induced factor 1 0.0147 0.0282 0.0282
Entamoeba histolytica ankyrin, putative 0.0069 0.0099 0.0235
Echinococcus granulosus single minded 2 0.0035 0.0021 0.0021
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1622 0.3738 0.3738
Loa Loa (eye worm) carbonic anhydrase 3 0.4295 1 1
Entamoeba histolytica carbonic anhydrase, putative 0.146 0.336 1
Mycobacterium ulcerans transferase 0.0066 0.0093 0.0157
Onchocerca volvulus 0.0035 0.0021 0.2222
Mycobacterium ulcerans hypothetical protein 0.0039 0.0031 0.0022
Mycobacterium ulcerans carbonic anhydrase 0.2 0.4625 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0021 0.0021
Schistosoma mansoni carbonic anhydrase 0.1622 0.3738 0.3738
Loa Loa (eye worm) hypothetical protein 0.0159 0.0311 0.0311
Echinococcus granulosus carbonic anhydrase II 0.4295 1 1
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.1622 0.3738 0.3738
Brugia malayi hypothetical protein 0.0159 0.0311 0.0311
Schistosoma mansoni hypothetical protein 0.0035 0.0021 0.0021
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1423 0.3273 1
Echinococcus granulosus carbonic anhydrase 0.1622 0.3738 0.3738
Echinococcus granulosus carbonic anhydrase 0.1622 0.3738 0.3738
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1622 0.3738 0.3738
Entamoeba histolytica acetyltransferase, putative 0.0069 0.0099 0.0235
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0021 0.0021
Mycobacterium ulcerans carbonic anhydrase 0.146 0.336 0.7253
Schistosoma mansoni carbonic anhydrase 0.146 0.336 0.336
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4295 1 1
Schistosoma mansoni single-minded 0.0047 0.005 0.005
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1622 0.3738 0.3738
Onchocerca volvulus 0.0066 0.0093 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0883 0.2008 0.6099
Plasmodium falciparum carbonic anhydrase 0.1622 0.3738 0.5
Trichomonas vaginalis conserved hypothetical protein 0.2 0.4625 1
Brugia malayi hypothetical protein 0.0035 0.0021 0.0021
Echinococcus multilocularis carbonic anhydrase 0.1622 0.3738 0.3738
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.005 0.005
Echinococcus multilocularis carbonic anhydrase 0.1622 0.3738 0.3738
Loa Loa (eye worm) hypothetical protein 0.2775 0.6441 0.6441

Activities

Activity type Activity value Assay description Source Reference
APD95 (functional) = 4 % Maximum percent change in repolarizaton at 1 uM concentration on Canine Purkinje fibers. ChEMBL. 2918518
APD95 (functional) = 5 % Percent change in repolarizaton at 10 Purkinje fibers.; value ranges from 3-7 ChEMBL. 2918518
APD95 (functional) = 5 % Maximum percent change in repolarizaton at 0.1 uM concentration on Canine Purkinje fibers. ChEMBL. 2918518
APD95 (functional) = 15 % Maximum percent change in repolarizaton at 30 uM concentration on Canine Purkinje fibers. ChEMBL. 2918518
CT (functional) = -7 % Maximum percent change in conduction time (CT) at 100 uM concentration tested on Canine ventricular muscle fibre ChEMBL. 2918518
CT (functional) M 0 % Percent change from control in conduction time (CT) at 10 uM concentration tested on Canine ventricular muscle fibre.; M is minimal(<10% change in CT) ChEMBL. 2918518
EC20 (functional) NR 0 uM Concentration of compound which gives a 20% decrease in contractile force was tested on papillary muscle of guinea pig, activity was expressed as EC-20; NR is not reached.. ChEMBL. 2918518
FRP (functional) = 13 % Percent change from control in the functional refractory period (FRP) at 10 microM conc. on Canine ventricular muscle fibre. ChEMBL. 2918518
FRP (functional) = 13 % Maximum percent change in functional refractory period (FRP) at 100 uM on Canine ventricular muscle fibre. ChEMBL. 2918518
Vmax (ADMET) = -1 % Maximum Percent change from control in the rate of rise of phase 0 of the action potential at 30 uM concentration on Canine Purkinje fibers. ChEMBL. 2918518
Vmax (ADMET) = 4.6 % Percent change from control in the rate of rise of phase 0 of the action potential at 10 uM concentration on Canine Purkinje fibers. ChEMBL. 2918518
Vmax (ADMET) = 7 % Maximum Percent change from control in the rate of rise of phase 0 of the action potential at 100 uM concentration on Canine Purkinje fibers. ChEMBL. 2918518

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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