Detailed information for compound 609953

Basic information

Technical information
  • TDR Targets ID: 609953
  • Name: T5223081
  • MW: 365.881 | Formula: C16H20ClN5OS
  • H donors: 2 H acceptors: 3 LogP: 3.47 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCCC1)CSc1nnc(n1N)c1ccc(cc1)Cl
  • InChi: 1S/C16H20ClN5OS/c17-12-8-6-11(7-9-12)15-20-21-16(22(15)18)24-10-14(23)19-13-4-2-1-3-5-13/h6-9,13H,1-5,10,18H2,(H,19,23)
  • InChiKey: VTDZOFBFRBBIOM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • IDI1_010780
  • ZINC02615889
  • IFLab1_005377
  • MLS000057994
  • SMR000063035

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni thyroid hormone receptor 0.1023 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.1023 0.5 0.5
Brugia malayi steroid hormone receptor 0.1023 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.1023 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.1023 0.5 0.5
Schistosoma mansoni coup transcription factor 0.1023 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1023 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.1023 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1023 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.1023 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.1023 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.1023 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.1023 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1023 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.1023 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.1023 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.1023 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1023 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1023 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.1023 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1023 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.1023 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.1023 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.1023 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1023 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1023 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.1023 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.1023 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.1023 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.1023 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1023 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1023 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1023 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.1023 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1023 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1023 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.1023 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.1023 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.1023 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.1023 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.1023 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.1023 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.1023 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.1023 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.1023 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.1023 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.1023 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1023 0.5 0.5
Onchocerca volvulus 0.1023 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.1023 0.5 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1023 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.1023 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.1023 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.1023 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1023 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.1023 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1023 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.1023 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.1023 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.1023 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.1023 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.1023 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.1023 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1023 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1023 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.1023 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.1023 0.5 0.5
Brugia malayi nuclear hormone receptor 0.1023 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.1023 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.1023 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0158 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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