Detailed information for compound 1435344

Basic information

Technical information
  • TDR Targets ID: 1435344
  • Name: 4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-1,2 -oxazol-5-yl]-N-phenyl-1,3-thiazole-2-carboxa mide
  • MW: 422.457 | Formula: C21H18N4O4S
  • H donors: 1 H acceptors: 4 LogP: 3.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nc(sc1C1(C)ON=C(C1)c1cccc(c1)[N+](=O)[O-])C(=O)Nc1ccccc1
  • InChi: 1S/C21H18N4O4S/c1-13-18(30-20(22-13)19(26)23-15-8-4-3-5-9-15)21(2)12-17(24-29-21)14-7-6-10-16(11-14)25(27)28/h3-11H,12H2,1-2H3,(H,23,26)
  • InChiKey: ACWFBXSXABCZMT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-isoxazol-5-yl]-N-phenyl-thiazole-2-carboxamide
  • 4-methyl-5-[5-methyl-3-(3-nitrophenyl)-4H-isoxazol-5-yl]-N-phenyl-2-thiazolecarboxamide
  • MLS000561123
  • SMR000463841

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0378 0 0.5
Trypanosoma cruzi GUP1, putative 0.0378 0 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0378 0 0.5
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0378 0 0.5
Leishmania major hypothetical protein, conserved 0.0378 0 0.5
Entamoeba histolytica hypothetical protein 0.0378 0 0.5
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.4391 1 1
Trypanosoma cruzi glycerol uptake protein, putative 0.0378 0 0.5
Schistosoma mansoni zinc finger protein 0.4391 1 1
Leishmania major glycerol uptake protein, putative 0.0378 0 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.1497 0.1497
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0378 0 0.5
Loa Loa (eye worm) MBOAT family protein 0.4391 1 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0378 0 0.5
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.4391 1 1
Echinococcus multilocularis zinc finger protein 0.4013 0.9057 0.9057
Entamoeba histolytica hypothetical protein, conserved 0.0378 0 0.5
Leishmania major glycerol uptake protein, putative 0.0378 0 0.5
Onchocerca volvulus 0.0378 0 0.5
Treponema pallidum alginate O-acetylation protein (algI) 0.0378 0 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0378 0 0.5
Leishmania major glycerol uptake protein, putative 0.0378 0 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0378 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0378 0 0.5
Trichomonas vaginalis porcupine, putative 0.0378 0 0.5
Leishmania major glycerol uptake protein, putative 0.0378 0 0.5
Trichomonas vaginalis transmembrane protein nessy, putative 0.0378 0 0.5
Trypanosoma brucei glycerol uptake protein, putative 0.0378 0 0.5
Toxoplasma gondii hypothetical protein 0.0378 0 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0378 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0378 0 0.5
Trypanosoma cruzi GUP1, putative 0.0378 0 0.5
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0378 0 0.5
Trypanosoma cruzi glycerol uptake protein, putative 0.0378 0 0.5
Entamoeba histolytica vacuolar protein sorting 26 0.0378 0 0.5
Leishmania major glycerol uptake protein, putative 0.0378 0 0.5
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0378 0 0.5
Echinococcus granulosus zinc finger protein 0.4013 0.9057 0.9057

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1032 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.0787 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 16.3535 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) 18.526 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] 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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