Detailed information for compound 1439656

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 311.353 | Formula: C18H18FN3O
  • H donors: 1 H acceptors: 3 LogP: 3.4 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)c1ncn(c(c1n2)O)CCC1=CCCCC1
  • InChi: 1S/C18H18FN3O/c19-13-6-7-15-14(10-13)16-17(21-15)18(23)22(11-20-16)9-8-12-4-2-1-3-5-12/h4,6-7,10-11,23H,1-3,5,8-9H2
  • InChiKey: BUYCJXCCKSYPJE-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 RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii aminopeptidase N, putative 0.0149 0.0657 0.5
Loa Loa (eye worm) aminopeptidase N 0.0424 0.2646 0.2941
Loa Loa (eye worm) hypothetical protein 0.0119 0.0439 0.0459
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0149 0.0657 0.0931
Echinococcus multilocularis aminopeptidase N 0.1439 1 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0149 0.0657 0.0281
Loa Loa (eye worm) hypothetical protein 0.1015 0.6932 0.7763
Brugia malayi TATA binding protein associated factor 0.0149 0.0657 0.0228
Brugia malayi Peptidase family M1 containing protein 0.0149 0.0657 0.0228
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0275 0.1567 0.1567
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0424 0.2646 0.235
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0149 0.0657 0.5
Toxoplasma gondii aminopeptidase N protein 0.0149 0.0657 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0424 0.2646 0.2646
Loa Loa (eye worm) hypothetical protein 0.0275 0.1567 0.1728
Trypanosoma cruzi Aminopeptidase M1, putative 0.0424 0.2646 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0424 0.2646 0.235
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.0809 0.0809
Loa Loa (eye worm) hypothetical protein 0.0149 0.0657 0.0704
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0424 0.2646 1
Toxoplasma gondii aminopeptidase n, putative 0.0149 0.0657 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0424 0.2646 0.2646
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.0809 0.0439
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0149 0.0657 0.0657
Trypanosoma cruzi aminopeptidase, putative 0.0424 0.2646 1
Echinococcus granulosus aminopeptidase N 0.1439 1 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0424 0.2646 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0424 0.2646 1
Onchocerca volvulus 0.0424 0.2646 0.2129
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0149 0.0657 0.5
Schistosoma mansoni aminopeptidase A (M01 family) 0.0149 0.0657 0.0931
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0424 0.2646 0.235
Loa Loa (eye worm) hypothetical protein 0.0275 0.1567 0.1728
Echinococcus multilocularis expressed conserved protein 0.0112 0.0387 0.0387
Mycobacterium ulcerans aminopeptidase N PepN 0.0424 0.2646 1
Loa Loa (eye worm) TATA binding protein associated factor 0.0149 0.0657 0.0704
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0424 0.2646 1
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0149 0.0657 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0424 0.2646 0.2646
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0424 0.2646 0.235
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0424 0.2646 0.2646
Entamoeba histolytica aminopeptidase, putative 0.0424 0.2646 1
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0149 0.0657 0.0931
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0424 0.2646 0.2646
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0424 0.2646 0.2646
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0424 0.2646 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0439 0.0439
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0439 0.0054
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0149 0.0657 0.0704
Echinococcus granulosus leukotriene A 4 hydrolase 0.0149 0.0657 0.0281
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.667 0.667
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0424 0.2646 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.0657 0.0704
Brugia malayi Peptidase family M1 containing protein 0.0424 0.2646 0.2308
Trypanosoma brucei Aminopeptidase M1, putative 0.0424 0.2646 1
Onchocerca volvulus 0.1439 1 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0424 0.2646 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.1164 0.8011 0.8976
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0275 0.1567 0.5083
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0149 0.0657 0.0281
Brugia malayi hypothetical protein 0.0424 0.2646 0.2308
Trypanosoma brucei Aminopeptidase M1, putative 0.0424 0.2646 1
Loa Loa (eye worm) hypothetical protein 0.129 0.8921 1
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0275 0.1567 0.4578
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0424 0.2646 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.0657 0.0704
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0149 0.0657 0.5
Brugia malayi hypothetical protein 0.0149 0.0657 0.0228

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.2213 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 5.8024 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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