Detailed information for compound 451397

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.346 | Formula: C18H17N3O3
  • H donors: 0 H acceptors: 2 LogP: 3.2 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nncn1c1ccc(cc1)OCc1ccc2c(c1)OCO2
  • InChi: 1S/C18H17N3O3/c1-2-18-20-19-11-21(18)14-4-6-15(7-5-14)22-10-13-3-8-16-17(9-13)24-12-23-16/h3-9,11H,2,10,12H2,1H3
  • InChiKey: SDEYBEZGWHYJAZ-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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0067 0.0803 0.0803
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0373 0.0373
Echinococcus multilocularis tumor protein p63 0.0332 0.7179 0.6933
Schistosoma mansoni furin-1 (S08 family) 0.0067 0.0803 0.0803
Loa Loa (eye worm) subtilase 0.0067 0.0803 0.0803
Toxoplasma gondii subtilisin SUB11 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Schistosoma mansoni site-1 peptidase (S08 family) 0.0067 0.0803 0.0803
Brugia malayi Hypothetical subtilase-type proteinase F21H12.6 in chromosome II 0.0067 0.0803 0.0803
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.0803 0.5
Loa Loa (eye worm) proprotein convertase 2 0.0067 0.0803 0.0803
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Echinococcus multilocularis geminin 0.0167 0.3224 0.2633
Toxoplasma gondii subtilisin SUB8 0.0067 0.0803 0.5
Schistosoma mansoni site-1 peptidase (S08 family) 0.0449 1 1
Leishmania major subtilisin-like serine peptidase 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Toxoplasma gondii subtilisin SUB5 0.0067 0.0803 0.5
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3) 0.0067 0.0803 0.5
Trypanosoma brucei subtilisin peptidase 0.0067 0.0803 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0373 0.0373
Loa Loa (eye worm) hypothetical protein 0.0449 1 1
Trypanosoma brucei serine peptidase, clan SB, family S8-like protein 0.0067 0.0803 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.0803 0.0803
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.0803 0.5
Echinococcus granulosus tumor protein p63 0.0332 0.7179 0.6933
Onchocerca volvulus 0.0449 1 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0067 0.0803 0.0803
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0373 0.0373
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Echinococcus granulosus geminin 0.0167 0.3224 0.2633
Brugia malayi Subtilase family protein 0.0067 0.0803 0.0803
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0067 0.0803 0.0803
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0373 0.0373
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.0803 0.5
Brugia malayi endoprotease bli-4 precursor 0.0067 0.0803 0.0803
Brugia malayi celfurPC protein 0.0067 0.0803 0.0803
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0363 0.0363
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Plasmodium falciparum subtilisin-like protease 3 0.0067 0.0803 0.5
Loa Loa (eye worm) endoprotease bli-4 0.0067 0.0803 0.0803
Mycobacterium tuberculosis Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5) 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Mycobacterium tuberculosis Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like) 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Mycobacterium leprae Possible secreted protease 0.0067 0.0803 0.5
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4) 0.0067 0.0803 0.5
Echinococcus granulosus membrane bound transcription factor site 1 0.0449 1 1
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Toxoplasma gondii subtilisin SUB6 0.0067 0.0803 0.5
Trypanosoma cruzi serine peptidase, clan SB, family S8-like protein 0.0067 0.0803 0.5
Brugia malayi neuroendocrine convertase 1 precursor 0.0067 0.0803 0.0803
Plasmodium vivax subtilisin-like protease 2, putative 0.0067 0.0803 0.5
Toxoplasma gondii subtilisin SUB4 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Echinococcus multilocularis membrane bound transcription factor site 1 0.0449 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Plasmodium vivax subtilisin-like serine protease, putative 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.0067 0.0803 0.5
Plasmodium falciparum subtilisin-like protease 1 0.0067 0.0803 0.5
Toxoplasma gondii subtilisin SUB7 0.0067 0.0803 0.5
Toxoplasma gondii subtilisin SUB9 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.0067 0.0803 0.5
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0067 0.0803 0.0803
Plasmodium falciparum subtilisin-like protease 2 0.0067 0.0803 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.3224 0.3224
Toxoplasma gondii subtilisin SUB10 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Plasmodium vivax subtilisin-like protease 1 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Toxoplasma gondii subtilisin SUB2 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Toxoplasma gondii subtilisin SUB12 0.0067 0.0803 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.0803 0.5
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0363 0.0363
Brugia malayi proprotein convertase 2 0.0067 0.0803 0.0803
Trypanosoma cruzi subtilisin peptidase 0.0067 0.0803 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0067 0.0803 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.3224 0.3224
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0067 0.0803 0.5
Toxoplasma gondii subtilisin SUB1 0.0067 0.0803 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 20.1 mg Kg-1 Anticonvulsant activity against MES-induced seizure in ip dosed C57B/6 mouse by MES test ChEMBL. 17761423
ED50 (functional) = 20.1 mg Kg-1 Anticonvulsant activity against MES-induced seizure in ip dosed C57B/6 mouse by MES test ChEMBL. 17761423
Ratio TD50/ED50 (functional) = 9.4 Protective index, ratio of TD50 for C57B/6 mouse by rotarod test to ED50 for C57B/6 mouse by MES test ChEMBL. 17761423
TD50 (ADMET) = 189.3 mg Kg-1 Neurotoxicity in ip dosed C57B/6 mouse after 30 mins by rotarod test ChEMBL. 17761423
TD50 (ADMET) = 189.3 mg Kg-1 Neurotoxicity in ip dosed C57B/6 mouse after 30 mins by rotarod test ChEMBL. 17761423

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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