Detailed information for compound 1385233

Basic information

Technical information
  • TDR Targets ID: 1385233
  • Name: [4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3, 4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methy l]-2-methoxyphenyl] benzenesulfonate
  • MW: 520.559 | Formula: C20H16N4O7S3
  • H donors: 0 H acceptors: 5 LogP: 2.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1OS(=O)(=O)c1ccccc1)/C=C\1/C(=O)N=c2n(C1=N)nc(s2)S(=O)(=O)C
  • InChi: 1S/C20H16N4O7S3/c1-30-16-11-12(8-9-15(16)31-34(28,29)13-6-4-3-5-7-13)10-14-17(21)24-19(22-18(14)25)32-20(23-24)33(2,26)27/h3-11,21H,1-2H3/b14-10+,21-17?
  • InChiKey: IHPOLFVNLXYYMN-VRENQZFPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] benzenesulfonate
  • benzenesulfonic acid [4-[(E)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] ester
  • benzenesulfonic acid [4-[(E)-(5-imino-7-keto-2-mesyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxy-phenyl] ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Envelope glycoprotein gp160 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii hypothetical protein 0.0059 0.0512 0.152
Trichomonas vaginalis CMGC family protein kinase 0.0336 0.3371 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.1685 0.3871
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0344 0.3448 1
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.0331 0.0959
Trichomonas vaginalis CMGC family protein kinase 0.0336 0.3371 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.01 0.0936 0.0936
Echinococcus granulosus protein kinase shaggy 0.01 0.0936 0.2714
Trichomonas vaginalis CMGC family protein kinase 0.0336 0.3371 1
Echinococcus multilocularis protein kinase shaggy 0.01 0.0936 0.0936
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0019 0.0019
Loa Loa (eye worm) CMGC/GSK protein kinase 0.01 0.0936 0.2714
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.0295 0.0855
Entamoeba histolytica protein kinase domain containing protein 0.0336 0.3371 0.9693
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.0295 0.0855
Plasmodium falciparum glycogen synthase kinase 3 0.01 0.0936 0.2776
Leishmania major casein kinase II, putative 0.0336 0.3371 0.9197
Onchocerca volvulus 0.01 0.0936 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0336 0.3371 1
Entamoeba histolytica protein kinase domain containing protein 0.0344 0.3448 1
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.3665 1
Brugia malayi Homeodomain interacting protein kinase protein 1 0.0344 0.3448 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.3665 1
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0344 0.3448 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.3665 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.0295 0.0295
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.3665 1
Trypanosoma cruzi casein kinase II, putative 0.0336 0.3371 0.9089
Schistosoma mansoni serine/threonine protein kinase 0.0344 0.3448 1
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0336 0.3371 1
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0336 0.3371 0.9777
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.1886 0.5
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0019 0.0054
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.0331 0.0959
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.01 0.0936 0.2553
Trypanosoma brucei protein kinase, putative 0.01 0.0936 0.1551
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.0295 0.0855
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0019 0.0019
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1685 0.4597
Mycobacterium ulcerans hypothetical protein 0.0192 0.1886 0.5
Toxoplasma gondii CMGC kinase, CK2 family 0.0336 0.3371 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.055 0.0358
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.1685 0.3871
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0019 0.0054
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0019 0.0054
Brugia malayi Casein kinase II, alpha chain 0.0336 0.3371 0.9777
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0344 0.3448 0.3448
Loa Loa (eye worm) hypothetical protein 0.0033 0.0243 0.0706
Trypanosoma brucei Casein kinase II 0.0336 0.3371 0.9089
Echinococcus granulosus casein kinase ii subunit alpha 0.0336 0.3371 0.9777
Trichomonas vaginalis CMGC family protein kinase 0.0336 0.3371 1
Giardia lamblia Kinase, CMGC CK2 0.0336 0.3371 1
Brugia malayi intracellular kinase 0.01 0.0936 0.2714
Trichomonas vaginalis CMGC family protein kinase 0.01 0.0936 0.2149
Schistosoma mansoni protein kinase 0.0336 0.3371 0.9777
Loa Loa (eye worm) CMGC/GSK protein kinase 0.01 0.0936 0.2714
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.01 0.0936 0.2776
Plasmodium falciparum casein kinase 2, alpha subunit 0.0336 0.3371 1
Trichomonas vaginalis CMGC family protein kinase 0.01 0.0936 0.2149
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.01 0.0936 0.1551
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0019 0.0054
Echinococcus granulosus voltage gated potassium channel 0.0011 0.0019 0.0054
Echinococcus granulosus glycogen synthase kinase 3 beta 0.01 0.0936 0.2714
Entamoeba histolytica casein kinase, putative 0.0336 0.3371 0.9693
Plasmodium vivax unspecified product 0.0336 0.3371 1
Echinococcus multilocularis casein kinase ii subunit alpha 0.0336 0.3371 0.3371
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.01 0.0936 0.2714
Trichomonas vaginalis CMGC family protein kinase 0.0336 0.3371 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0019 0.0054
Trichomonas vaginalis CMGC family protein kinase 0.0336 0.3371 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 19.3 uM PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 37.5471 um PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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