Detailed information for compound 1279693

Basic information

Technical information
  • TDR Targets ID: 1279693
  • Name: MLS000567329
  • MW: 358.842 | Formula: C18H15ClN2O2S
  • H donors: 0 H acceptors: 2 LogP: 4.59 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1OCCC1Sc1nc2c(n1Cc1ccccc1)ccc(c2)Cl
  • InChi: 1S/C18H15ClN2O2S/c19-13-6-7-15-14(10-13)20-18(24-16-8-9-23-17(16)22)21(15)11-12-4-2-1-3-5-12/h1-7,10,16H,8-9,11H2
  • InChiKey: RLWJVMPRIWVGGZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • SMR000154086

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum 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
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative 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
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni inositol monophosphatase 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 major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis 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
Trichomonas vaginalis inositol monophosphatase, 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
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative 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
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi myo-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
Leishmania mexicana 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
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Mycobacterium ulcerans extragenic suppressor protein SuhB 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
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 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
Echinococcus multilocularis inositol monophosphatase 1 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
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
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 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
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 307 aa 22.5 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
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 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.1114 0.3058
Trichomonas vaginalis PIKK family atypical protein kinase 0.0234 0.0424 0.2329
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0416 0.1384 0.7472
Trichomonas vaginalis PIKK family atypical protein kinase 0.0261 0.0566 0.3108
Mycobacterium ulcerans hypothetical protein 0.0192 0.02 0.5
Leishmania major hypothetical protein, conserved 0.0775 0.329 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0416 0.1384 0.7472
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0234 0.0424 0.0858
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0416 0.1384 0.3867
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0416 0.1384 1
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0416 0.1384 0.4031
Loa Loa (eye worm) hypothetical protein 0.0267 0.0594 0.2697
Trichomonas vaginalis PIKK family atypical protein kinase 0.0234 0.0424 0.2329
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0416 0.1384 0.126
Loa Loa (eye worm) hypothetical protein 0.0234 0.0424 0.168
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0416 0.1384 0.4031
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0234 0.0424 0.0286
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trichomonas vaginalis PIKK family atypical protein kinase 0.0234 0.0424 0.2329
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trichomonas vaginalis conserved hypothetical protein 0.0181 0.0142 0.078
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0267 0.0594 0.1495
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0801 0.3425 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.1114 0.3058
Trichomonas vaginalis conserved hypothetical protein 0.0261 0.0566 0.3108
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.1114 0.3187
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0498 0.1819 0.5394
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Toxoplasma gondii target of rapamycin (TOR), putative 0.0416 0.1384 1
Leishmania major phosphatidylinositol kinase related protein, putative 0.0192 0.02 0.0323
Loa Loa (eye worm) phosphatidylinositol 3 0.0416 0.1384 0.7404
Echinococcus granulosus serine protein kinase ATM 0.0346 0.1018 0.0889
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.2042 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.1114 0.5909
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0346 0.1018 0.2668
Trichomonas vaginalis PIKK family atypical protein kinase 0.0234 0.0424 0.2329
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0416 0.1384 0.7472
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0416 0.1384 0.3783
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0416 0.1384 0.3783
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0261 0.0566 0.2723
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0801 0.3425 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.02 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trichomonas vaginalis PIKK family atypical protein kinase 0.0317 0.0859 0.4723
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0801 0.3425 1
Echinococcus multilocularis serine protein kinase ATM 0.0346 0.1018 0.0889
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0801 0.3425 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0346 0.1018 0.5595
Loa Loa (eye worm) phosphatidylinositol 3 0.0498 0.1819 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0416 0.1384 0.7472
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0416 0.1384 0.4031
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0346 0.1018 0.5348
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0192 0.02 0.031
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Entamoeba histolytica hypothetical protein 0.0346 0.1018 0.6189
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0234 0.0424 0.0983
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0416 0.1384 0.3867
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0346 0.1018 0.2768
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0317 0.0859 0.4536
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0801 0.3425 0.3331
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Leishmania major phosphatidylinositol 3-kinase, putative 0.0416 0.1384 0.4031
Loa Loa (eye worm) hypothetical protein 0.0261 0.0566 0.2526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trichomonas vaginalis PIKK family atypical protein kinase 0.0234 0.0424 0.2329
Giardia lamblia GTOR 0.0416 0.1384 0.5
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0416 0.1384 0.126
Schistosoma mansoni fkbp-rapamycin associated protein 0.0234 0.0424 0.0858
Trichomonas vaginalis PIKK family atypical protein kinase 0.0234 0.0424 0.2329
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0234 0.0424 0.0286
Toxoplasma gondii FATC domain-containing protein 0.0346 0.1018 0.5528
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0801 0.3425 0.3331
Trypanosoma cruzi hypothetical protein, conserved 0.0695 0.2867 0.8322
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0346 0.1018 0.2668
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0416 0.1384 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0416 0.1384 0.7606
Trypanosoma cruzi target of rapamycin kinase 3 0.0416 0.1384 0.3867
Trichomonas vaginalis PIKK family atypical protein kinase 0.0498 0.1819 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0498 0.1819 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 64.575 uM PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.3981 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) 28.1838 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] 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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