Detailed information for compound 451391

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.781 | Formula: C17H16ClN3O
  • H donors: 0 H acceptors: 2 LogP: 4.01 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nncn1c1ccc(cc1)OCc1ccc(cc1)Cl
  • InChi: 1S/C17H16ClN3O/c1-2-17-20-19-12-21(17)15-7-9-16(10-8-15)22-11-13-3-5-14(18)6-4-13/h3-10,12H,2,11H2,1H3
  • InChiKey: BIDGDFLFDLAJQZ-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 0.0041 0.0195 0.5
Toxoplasma gondii subtilisin SUB4 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Toxoplasma gondii subtilisin SUB6 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0041 0.0195 0.0199
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0519 0.0672
Plasmodium vivax subtilisin-like protease 2, putative 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Toxoplasma gondii subtilisin SUB5 0.0041 0.0195 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.0519 0.0672
Plasmodium falciparum subtilisin-like protease 2 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Toxoplasma gondii subtilisin SUB8 0.0041 0.0195 0.5
Toxoplasma gondii subtilisin SUB7 0.0041 0.0195 0.5
Brugia malayi proprotein convertase 2 0.0041 0.0195 0.0253
Trypanosoma cruzi serine peptidase, clan SB, family S8-like protein 0.0041 0.0195 0.5
Toxoplasma gondii subtilisin SUB11 0.0041 0.0195 0.5
Toxoplasma gondii subtilisin SUB2 0.0041 0.0195 0.5
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.0041 0.0195 0.5
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Loa Loa (eye worm) endoprotease bli-4 0.0041 0.0195 0.0253
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Toxoplasma gondii subtilisin SUB1 0.0041 0.0195 0.5
Toxoplasma gondii subtilisin SUB12 0.0041 0.0195 0.5
Plasmodium vivax subtilisin-like serine protease, putative 0.0041 0.0195 0.5
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0041 0.0195 0.0199
Schistosoma mansoni site-1 peptidase (S08 family) 0.0273 0.7727 0.7881
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Mycobacterium tuberculosis Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like) 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.0041 0.0195 0.5
Plasmodium falciparum subtilisin-like protease 3 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0195 0.5
Loa Loa (eye worm) subtilase 0.0041 0.0195 0.0253
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3) 0.0041 0.0195 0.5
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0041 0.0195 0.5
Brugia malayi neuroendocrine convertase 1 precursor 0.0041 0.0195 0.0253
Toxoplasma gondii subtilisin SUB10 0.0041 0.0195 0.5
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0506 0.0516
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0195 0.5
Loa Loa (eye worm) hypothetical protein 0.0273 0.7727 1
Brugia malayi celfurPC protein 0.0041 0.0195 0.0253
Brugia malayi endoprotease bli-4 precursor 0.0041 0.0195 0.0253
Mycobacterium leprae Possible secreted protease 0.0041 0.0195 0.5
Plasmodium vivax subtilisin-like protease 1 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Trypanosoma cruzi subtilisin peptidase 0.0041 0.0195 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0195 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0195 0.5
Echinococcus multilocularis membrane bound transcription factor site 1 0.0273 0.7727 0.7682
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0195 0.0253
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0041 0.0195 0.0199
Brugia malayi Subtilase family protein 0.0041 0.0195 0.0253
Plasmodium falciparum subtilisin-like protease 1 0.0041 0.0195 0.5
Leishmania major subtilisin-like serine peptidase 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Trypanosoma brucei serine peptidase, clan SB, family S8-like protein 0.0041 0.0195 0.5
Echinococcus multilocularis tumor protein p63 0.0343 1 1
Trypanosoma brucei subtilisin peptidase 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0519 0.0672
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0519 0.0672
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Brugia malayi Membrane-bound transcription factor site-1 protease precursor 0.0273 0.7727 1
Schistosoma mansoni amine GPCR 0.0337 0.9805 1
Schistosoma mansoni furin-1 (S08 family) 0.0041 0.0195 0.0199
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4) 0.0041 0.0195 0.5
Loa Loa (eye worm) proprotein convertase 2 0.0041 0.0195 0.0253
Echinococcus granulosus membrane bound transcription factor site 1 0.0273 0.7727 0.7682
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Mycobacterium tuberculosis Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5) 0.0041 0.0195 0.5
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.0041 0.0195 0.5
Toxoplasma gondii subtilisin SUB9 0.0041 0.0195 0.5
Onchocerca volvulus 0.0273 0.7727 1
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.0041 0.0195 0.0199
Schistosoma mansoni site-1 peptidase (S08 family) 0.0041 0.0195 0.0199
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5
Brugia malayi Hypothetical subtilase-type proteinase F21H12.6 in chromosome II 0.0041 0.0195 0.0253
Loa Loa (eye worm) hypothetical protein 0.005 0.0506 0.0655
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0041 0.0195 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 19.7 mg Kg-1 Anticonvulsant activity against MES-induced seizure in ip dosed C57B/6 mouse by MES test ChEMBL. 17761423
ED50 (functional) = 19.7 mg Kg-1 Anticonvulsant activity against MES-induced seizure in ip dosed C57B/6 mouse by MES test ChEMBL. 17761423
Ratio TD50/ED50 (functional) = 10.4 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) = 136.9 mg Kg-1 Neurotoxicity in ip dosed C57B/6 mouse after 30 mins by rotarod test ChEMBL. 17761423
TD50 (ADMET) = 136.9 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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