Detailed information for compound 1854822

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.306 | Formula: C17H13F3N4O2
  • H donors: 2 H acceptors: 3 LogP: 3.04 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1c(C)[nH]n(c1=O)c1ccccn1)Nc1ccc(cc1)C(F)(F)F
  • InChi: 1S/C17H13F3N4O2/c1-10-14(16(26)24(23-10)13-4-2-3-9-21-13)15(25)22-12-7-5-11(6-8-12)17(18,19)20/h2-9,23H,1H3,(H,22,25)
  • InChiKey: KZLLIWPFOFZCCV-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens solute carrier family 11 (proton-coupled divalent metal ion transporter), member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni divalent metal transporter DMT1B Get druggable targets OG5_127097 All targets in OG5_127097
Candida albicans one of two probable NRAMP divalent cation transporter genes similar to S. cerevisiae SMF1 (YOL122C) cell surface manganese trans Get druggable targets OG5_127097 All targets in OG5_127097
Echinococcus granulosus divalent metal transporter DMT1B Get druggable targets OG5_127097 All targets in OG5_127097
Candida albicans one of two probable NRAMP divalent cation transporter genes similar to S. cerevisiae SMF1 (YOL122C) cell surface manganese trans Get druggable targets OG5_127097 All targets in OG5_127097
Plasmodium yoelii putative metal ion transporter Get druggable targets OG5_127097 All targets in OG5_127097
Mycobacterium ulcerans manganese transport protein MntH Get druggable targets OG5_127097 All targets in OG5_127097
Mycobacterium tuberculosis Divalent cation-transport integral membrane protein MntH (BRAMP) (MRAMP) Get druggable targets OG5_127097 All targets in OG5_127097
Plasmodium vivax metal transporter, putative Get druggable targets OG5_127097 All targets in OG5_127097
Plasmodium berghei transporter, putative Get druggable targets OG5_127097 All targets in OG5_127097
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127097 All targets in OG5_127097
Mycobacterium leprae DIVALENT CATION-TRANSPORT INTEGRAL MEMBRANE PROTEIN MNTH (BRAMP) (MRAMP) Get druggable targets OG5_127097 All targets in OG5_127097
Echinococcus multilocularis divalent metal transporter DMT1B Get druggable targets OG5_127097 All targets in OG5_127097
Plasmodium falciparum transporter, putative Get druggable targets OG5_127097 All targets in OG5_127097
Plasmodium knowlesi transporter, putative Get druggable targets OG5_127097 All targets in OG5_127097
Brugia malayi NRAMP-like transporter K11G12.4 Get druggable targets OG5_127097 All targets in OG5_127097
Toxoplasma gondii divalent metal transporter, putative Get druggable targets OG5_127097 All targets in OG5_127097
Neospora caninum hypothetical protein Get druggable targets OG5_127097 All targets in OG5_127097
Candida albicans one of two probable NRAMP divalent cation transporter genes similar to S. cerevisiae SMF1 (YOL122C) cell surface manganese trans Get druggable targets OG5_127097 All targets in OG5_127097
Candida albicans one of two probable NRAMP divalent cation transporter genes similar to S. cerevisiae SMF1 (YOL122C) cell surface manganese trans Get druggable targets OG5_127097 All targets in OG5_127097
Onchocerca volvulus Protein Malvolio homolog Get druggable targets OG5_127097 All targets in OG5_127097
Candida albicans probable NRAMP divalent cation transporter similar to S. cerevisiae SMF3 (YLR034C) vacuolar metal transporter Get druggable targets OG5_127097 All targets in OG5_127097
Schistosoma japonicum ko:K03322 metal ion transporter, Nramp family, putative Get druggable targets OG5_127097 All targets in OG5_127097
Candida albicans probable NRAMP divalent cation transporter similar to S. cerevisiae SMF3 (YLR034C) vacuolar metal transporter Get druggable targets OG5_127097 All targets in OG5_127097
Schistosoma mansoni divalent metal transporter DMT1B Get druggable targets OG5_127097 All targets in OG5_127097
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127097 All targets in OG5_127097

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
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0187 1 1
Onchocerca volvulus Protein Malvolio homolog 0.0065 0.1677 0.5
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0187 1 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0187 1 1
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0187 1 0.5
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0187 1 1
Brugia malayi NRAMP-like transporter K11G12.4 0.0065 0.1677 0.0516
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0187 1 1
Wolbachia endosymbiont of Brugia malayi glyceraldehyde-3-phosphate dehydrogenase, GapA 0.0187 1 0.5
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0187 1 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.5616 0.8984
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0187 1 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0187 1 1
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0123 0.5616 0.8984
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0187 1 1
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0187 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0187 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0187 1 1
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0187 1 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0187 1 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0187 1 0.5
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0187 1 1
Mycobacterium leprae Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0065 0.1677 1
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0122 0.5609 0.4996
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0064 0.167 0.0508
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0187 1 0.5
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0187 1 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0187 1 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0187 1 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0187 1 1
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0122 0.5609 0.4996
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0187 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0187 1 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0129 0.6061 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0187 1 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0129 0.6061 1
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0123 0.5616 0.4732
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0187 1 1
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0123 0.5616 0.4732
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0187 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0187 1 1
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0187 1 1
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0123 0.5616 0.8984
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0123 0.5616 0.4737
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0187 1 1
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0187 1 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0187 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0187 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0187 1 1
Mycobacterium tuberculosis Probable glyceraldehyde 3-phosphate dehydrogenase Gap (GAPDH) 0.0065 0.1677 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0187 1 1
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0187 1 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0123 0.5616 0.4737

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.29 uM Inhibition of human DMT1 expressed in CHO cells assessed as blockage of ferrous influx after 20 mins by calcein fluorescence quenching method ChEMBL. 22154351
Inhibition (ADMET) = 18 % Inhibition of human recombinant CYP3A4 at 10 uM ChEMBL. 22154351
permeability (ADMET) = 0.6 10'-6 cm/s Permeability from apical to basolateral side in human Caco2 cells ChEMBL. 22154351
permeability (ADMET) = 3.9 10'-6 cm/s Permeability from basolateral to apical side in human Caco2 cells ChEMBL. 22154351

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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