Detailed information for compound 347462

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.444 | Formula: C20H24N6O2
  • H donors: 3 H acceptors: 3 LogP: 1.03 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1c(C)cnc(c1=O)NCCc1ccccc1)NCc1[nH]cnc1C
  • InChi: 1S/C20H24N6O2/c1-14-10-23-19(21-9-8-16-6-4-3-5-7-16)20(28)26(14)12-18(27)22-11-17-15(2)24-13-25-17/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,21,23)(H,22,27)(H,24,25)
  • InChiKey: GGWYOZDRMOQPLX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) 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
Trichomonas vaginalis glucosylceramidase, putative 0.0227 0.9521 1
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0698 0.8963
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.1656 0.5
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0038 0.0698 0.176
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0038 0.0698 0.176
Trichomonas vaginalis glucosylceramidase, putative 0.0149 0.5872 0.6167
Echinococcus granulosus ubiquitin specific protease 41 0.0038 0.0698 0.176
Schistosoma mansoni hypothetical protein 0.0046 0.1083 0.3626
Trichomonas vaginalis glucosylceramidase, putative 0.0149 0.5872 0.6167
Loa Loa (eye worm) cytochrome P450 family protein 0.004 0.0779 0.0779
Echinococcus multilocularis WD repeat containing protein 48 0.0108 0.3967 1
Trichomonas vaginalis glucosylceramidase, putative 0.0157 0.6247 0.6561
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0038 0.0698 0.2337
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0038 0.0698 0.176
Loa Loa (eye worm) hypothetical protein 0.0108 0.3967 0.3967
Echinococcus granulosus WD repeat containing protein 48 0.0108 0.3967 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0087 0.2988 0.7533
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.1656 1
Plasmodium falciparum metacaspase-like protein 0.0023 0 0.5
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.1656 0.5543
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0.0698 0.0733
Trypanosoma cruzi cytochrome P450, putative 0.004 0.0779 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0237 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.1656 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0698 0.8963
Echinococcus granulosus caspase 3 0.0064 0.1898 0.4783
Plasmodium vivax hypothetical protein, conserved 0.0023 0 0.5
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0038 0.0698 0.4215
Loa Loa (eye worm) hypothetical protein 0.0038 0.0698 0.0698
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.1656 0.1656
Trichomonas vaginalis glucosylceramidase, putative 0.0149 0.5872 0.6167
Echinococcus multilocularis caspase 0.0087 0.2988 0.7533
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0038 0.0698 0.2337
Plasmodium falciparum metacaspase 1 0.0023 0 0.5
Toxoplasma gondii hypothetical protein 0.0062 0.1793 1
Loa Loa (eye worm) cytochrome P450 family protein 0.006 0.1697 0.1697
Echinococcus multilocularis ubiquitin specific protease 41 0.0038 0.0698 0.176
Onchocerca volvulus Glucosylceramidase homolog 0.0149 0.5872 1
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0698 0.0733
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0698 0.8963
Trichomonas vaginalis glucosylceramidase, putative 0.0227 0.9521 1
Trypanosoma brucei cytochrome P450, putative 0.004 0.0779 1
Trichomonas vaginalis glucosylceramidase, putative 0.0227 0.9521 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0227 0.9521 0.9521
Echinococcus granulosus caspase 0.0087 0.2988 0.7533
Trichomonas vaginalis glucosylceramidase, putative 0.0149 0.5872 0.6167
Loa Loa (eye worm) cytochrome P450 family protein 0.004 0.0779 0.0779
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0227 0.9521 0.9521
Trichomonas vaginalis glucosylceramidase, putative 0.0149 0.5872 0.6167
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.1656 0.4175
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0038 0.0698 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.1656 1
Schistosoma mansoni hypothetical protein 0.0046 0.1083 0.3626
Trichomonas vaginalis glucosylceramidase, putative 0.0227 0.9521 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.1471 0.1471
Plasmodium vivax metacaspase 1, putative 0.0023 0 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0227 0.9521 1
Schistosoma mansoni caspase-3 (C14 family) 0.0087 0.2988 1
Brugia malayi Cytochrome P450 family protein 0.006 0.1697 0.1697
Echinococcus multilocularis caspase 3 0.0064 0.1898 0.4783
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0038 0.0698 0.5
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0038 0.0698 0.176
Loa Loa (eye worm) CYP4Cod1 0.004 0.0779 0.0779
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.1656 0.4175
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0.0698 0.0733
Brugia malayi Hypothetical WD-repeat protein F35G12.4 in chromosome III 0.0108 0.3967 0.3967
Trichomonas vaginalis glucosylceramidase, putative 0.0149 0.5872 0.6167
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0087 0.2988 0.7533
Trichomonas vaginalis glucosylceramidase, putative 0.0157 0.6247 0.6561
Leishmania major cytochrome p450-like protein 0.004 0.0779 0.4703
Schistosoma mansoni caspase-7 (C14 family) 0.0087 0.2988 1
Trichomonas vaginalis glucosylceramidase, putative 0.0227 0.9521 1
Trichomonas vaginalis glucosylceramidase, putative 0.0149 0.5872 0.6167
Brugia malayi Cytochrome P450 family protein 0.004 0.0779 0.0779
Brugia malayi Cytochrome P450 family protein 0.004 0.0779 0.0779
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0038 0.0698 0.0698
Trypanosoma cruzi cytochrome P450, putative 0.004 0.0779 1
Schistosoma mansoni hypothetical protein 0.0062 0.1793 0.6

Activities

Activity type Activity value Assay description Source Reference
Cmax (ADMET) = 1.4 uM Cmax in dog administered with 4 mg/kg, po ChEMBL. 16257203
Ki (binding) = 53 nM Binding affinity to thrombin ChEMBL. 16257203
Ki (binding) = 53 nM Binding affinity to thrombin ChEMBL. 16257203
T1/2 (ADMET) = 2 hr Half life in dog administered with 4 mg/kg, po ChEMBL. 16257203

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.