Detailed information for compound 1329520

Basic information

Technical information
  • TDR Targets ID: 1329520
  • Name: 6-[(2-chlorophenyl)methylsulfanyl]-1,2-dihydr opyrazolo[4,3-e]pyrimidin-4-one
  • MW: 292.744 | Formula: C12H9ClN4OS
  • H donors: 2 H acceptors: 4 LogP: 2.37 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1CSc1nc2nncc2c([nH]1)O
  • InChi: 1S/C12H9ClN4OS/c13-9-4-2-1-3-7(9)6-19-12-15-10-8(5-14-17-10)11(18)16-12/h1-5H,6H2,(H2,14,15,16,17,18)
  • InChiKey: AOQNLSATSCPIAI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-[(2-chlorophenyl)methylthio]-1,2-dihydropyrazolo[4,3-e]pyrimidin-4-one
  • 6-[(2-chlorobenzyl)thio]-1,2-dihydropyrazolo[4,3-e]pyrimidin-4-one
  • MLS000684988
  • SMR000324931
  • ZINC04249767

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium falciparum 3D7 M1-family aminopeptidase Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum M1-family alanyl aminopeptidase Get druggable targets OG5_130542 All targets in OG5_130542
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii aminopeptidase n, putative Get druggable targets OG5_130542 All targets in OG5_130542
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Cryptosporidium parvum zincin/aminopeptidase N like metalloprotease Get druggable targets OG5_130542 All targets in OG5_130542
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii aminopeptidase N protein Get druggable targets OG5_130542 All targets in OG5_130542
Plasmodium knowlesi M1-family alanyl aminopeptidase, putative Get druggable targets OG5_130542 All targets in OG5_130542
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii aminopeptidase N, putative Get druggable targets OG5_130542 All targets in OG5_130542
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei M1-family alanyl aminopeptidase, putative Get druggable targets OG5_130542 All targets in OG5_130542
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii m1-family aminopeptidase Get druggable targets OG5_130542 All targets in OG5_130542
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis aminopeptidase, putative Get druggable targets OG5_130542 All targets in OG5_130542
Cryptosporidium hominis aminopeptidase N Get druggable targets OG5_130542 All targets in OG5_130542
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_130542 All targets in OG5_130542
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Theileria parva alpha-aminoacylpeptide hydrolase, putative Get druggable targets OG5_130542 All targets in OG5_130542
Neospora caninum Aminopeptidase N (EC 3.4.11.2), related Get druggable targets OG5_130542 All targets in OG5_130542
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Plasmodium vivax M1-family alanyl aminopeptidase, putative Get druggable targets OG5_130542 All targets in OG5_130542
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.0044 0.0118
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0044 0.0044
Brugia malayi hypothetical protein 0.0133 0.1221 0.5364
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0532 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0395 0.0395
Toxoplasma gondii aminopeptidase N, putative 0.0375 0.3739 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0532 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0195 0.3663
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0234 0.2276 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0195 0.0856
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0044 0.0831
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0532 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0044 0.0044
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0395 0.7428
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0532 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0532 0.0532
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0044 0.0831
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0532 1
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0044 0.0194
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0532 1
Onchocerca volvulus 0.0034 0.0195 0.0746
Brugia malayi Pre-SET motif family protein 0.0234 0.2276 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0532 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0195 0.0408
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0044 0.0194
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.0044 1
Onchocerca volvulus 0.0267 0.2612 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0044 0.0044
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0375 0.3739 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.0044 0.0118
Loa Loa (eye worm) hypothetical protein 0.0133 0.1221 0.5364
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0044 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0195 0.3663
Loa Loa (eye worm) hypothetical protein 0.0133 0.1221 0.5364
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0395 0.7428
Brugia malayi Pre-SET motif family protein 0.0034 0.0195 0.0856
Plasmodium vivax SET domain protein, putative 0.0034 0.0195 0.0521
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0044 1
Entamoeba histolytica aminopeptidase, putative 0.0015 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0395 0.7428
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0195 0.0195
Brugia malayi isocitrate dehydrogenase 0.0019 0.0044 0.0194
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0375 0.3739 1
Onchocerca volvulus Huntingtin homolog 0.0133 0.1221 0.4675
Toxoplasma gondii aminopeptidase N protein 0.0375 0.3739 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0395 0.7428
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0195 0.3663
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0182 0.3422
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0044 0.0044
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0044 0.0831
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0532 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0195 0.3663
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0195 0.0195
Toxoplasma gondii aminopeptidase n, putative 0.0375 0.3739 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0395 0.1736
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0395 0.7428
Onchocerca volvulus Huntingtin homolog 0.0133 0.1221 0.4675
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0044 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0395 0.1736
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0532 0.1321
Trichomonas vaginalis set domain proteins, putative 0.0267 0.2612 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0395 0.0395
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0044 0.0044
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0195 0.3663

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.3 um PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5131 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 12.99 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] 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) 23.0999 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
Potency (functional) 158.4893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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