Detailed information for compound 1238059

Basic information

Technical information
  • TDR Targets ID: 1238059
  • Name: MLS000039878
  • MW: 360.388 | Formula: C16H16N4O4S
  • H donors: 1 H acceptors: 3 LogP: 0.46 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCc1nn2cnc3c(c2nc1=O)c1CC(C)(C)OCc1s3
  • InChi: 1S/C16H16N4O4S/c1-16(2)5-8-10(6-24-16)25-15-12(8)13-18-14(23)9(3-4-11(21)22)19-20(13)7-17-15/h7H,3-6H2,1-2H3,(H,21,22)
  • InChiKey: JYIQDPMEYZRNMH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000042672
  • Oprea1_230401

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
Loa Loa (eye worm) hypothetical protein 0.0158 0.2914 0.2914
Echinococcus multilocularis apoptotic protease activating factor 1 0.0158 0.2914 0.2914
Schistosoma mansoni hypothetical protein 0.0038 0.0313 0.0313
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0507 0.0964
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.021 0.021
Trichomonas vaginalis chromobox protein, putative 0.0078 0.118 0.2247
Onchocerca volvulus Cell death protein 3 homolog 0.0158 0.2914 0.2748
Echinococcus granulosus snurportin 1 0.0345 0.6981 0.6981
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.021 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0185 1
Schistosoma mansoni importin beta-1 0.0032 0.0185 0.0185
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0046 0.0488 0.0488
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0697 0.0697
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.0185 0.8822
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.021 0.021
Schistosoma mansoni hypothetical protein 0.0345 0.6981 0.6981
Onchocerca volvulus 0.0046 0.0488 0.0265
Loa Loa (eye worm) hypothetical protein 0.0032 0.0185 0.0185
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0183 0.0183
Echinococcus granulosus chromobox protein 1 0.0078 0.118 0.118
Echinococcus granulosus geminin 0.019 0.361 0.361
Onchocerca volvulus 0.0484 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0313 0.0313
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0484 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0507 0.0284
Entamoeba histolytica hypothetical protein 0.0026 0.0053 1
Echinococcus multilocularis snurportin 1 0.0345 0.6981 0.6981
Loa Loa (eye worm) hypothetical protein 0.0044 0.0434 0.0434
Echinococcus multilocularis inhibitor of apoptosis protein 0.0484 1 1
Echinococcus multilocularis chromobox protein 1 0.0078 0.118 0.118
Loa Loa (eye worm) hypothetical protein 0.0033 0.021 0.021
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.0053 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.021 0.021
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.021 0.021
Echinococcus multilocularis geminin 0.019 0.361 0.361
Brugia malayi Importin beta-1 subunit 0.0032 0.0185 0.0185
Loa Loa (eye worm) hypothetical protein 0.0158 0.2914 0.2914
Schistosoma mansoni hypothetical protein 0.019 0.361 0.361
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0053 0.01
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0434 0.0827
Plasmodium falciparum importin beta, putative 0.0032 0.0185 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0233 0.4552 0.4552
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.021 0.021
Schistosoma mansoni chromobox protein 0.0078 0.118 0.118
Brugia malayi Heterochromatin protein 1 0.0078 0.118 0.118
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0345 0.6981 0.6981
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0697 0.0697
Trichomonas vaginalis importin beta-1, putative 0.0026 0.0053 0.01
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0484 1 1
Trichomonas vaginalis chromobox protein, putative 0.0078 0.118 0.2247
Loa Loa (eye worm) hypothetical protein 0.0056 0.0697 0.0697
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0313 0.0313
Schistosoma mansoni hypothetical protein 0.019 0.361 0.361
Schistosoma mansoni inhibitor of apoptosis protein 0.0484 1 1
Echinococcus granulosus caspase 2 0.0158 0.2914 0.2914
Brugia malayi Pre-SET motif family protein 0.0233 0.4552 0.4552
Onchocerca volvulus Deterin homolog 0.0484 1 1
Brugia malayi Pre-SET motif family protein 0.0033 0.021 0.021
Loa Loa (eye worm) hypothetical protein 0.0034 0.0229 0.0229
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0484 1 1
Leishmania major importin beta-1 subunit, putative 0.0026 0.0053 1
Onchocerca volvulus 0.0158 0.2914 0.2748
Echinococcus granulosus importin subunit beta 1 0.0032 0.0185 0.0185
Loa Loa (eye worm) heterochromatin protein 1 0.0078 0.118 0.118
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.0434 0.021
Plasmodium vivax importin-beta 2, putative 0.0032 0.0185 0.8822
Brugia malayi hypothetical protein 0.0158 0.2914 0.2914
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0434 0.0827
Echinococcus granulosus inhibitor of apoptosis protein 0.0484 1 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0185 1
Onchocerca volvulus 0.0266 0.5253 0.5142
Echinococcus multilocularis caspase 2 0.0158 0.2914 0.2914
Echinococcus multilocularis importin subunit beta 1 0.0032 0.0185 0.0185
Loa Loa (eye worm) hypothetical protein 0.0484 1 1
Brugia malayi RNA, U transporter 1 0.0092 0.148 0.148
Plasmodium vivax SET domain protein, putative 0.0033 0.021 1
Echinococcus granulosus apoptotic protease activating factor 1 0.0158 0.2914 0.2914
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0697 0.0697
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0507 0.0964
Trichomonas vaginalis set domain proteins, putative 0.0266 0.5253 1
Echinococcus granulosus chromobox protein 1 0.0078 0.118 0.118
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0024 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0157 0.0298
Schistosoma mansoni chromobox protein 0.0078 0.118 0.118
Schistosoma mansoni hypothetical protein 0.0158 0.2914 0.2914
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0157 0.0298
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.0053 0.01
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0484 1 1
Echinococcus multilocularis chromobox protein 1 0.0078 0.118 0.118
Brugia malayi chromobox protein homolog 3 0.0044 0.0434 0.0434
Schistosoma mansoni caspase-7 (C14 family) 0.0158 0.2914 0.2914
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.021 0.021
Brugia malayi Cell death protein 3 precursor 0.0158 0.2914 0.2914
Loa Loa (eye worm) hypothetical protein 0.0484 1 1
Schistosoma mansoni hypothetical protein 0.0484 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 20.7865 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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