Detailed information for compound 836099

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.522 | Formula: C21H27N3O3S
  • H donors: 2 H acceptors: 3 LogP: 4.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)C1SCC(=O)Nc2c1c(O)nn2C1CCCCCC1
  • InChi: 1S/C21H27N3O3S/c1-2-27-16-11-9-14(10-12-16)19-18-20(22-17(25)13-28-19)24(23-21(18)26)15-7-5-3-4-6-8-15/h9-12,15,19H,2-8,13H2,1H3,(H,22,25)(H,23,26)
  • InChiKey: OEPZPULQLPNDNN-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi Inositol-1 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
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis inositol monophosphatase 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
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
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus inositol monophosphatase 1 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
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, 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
Trypanosoma brucei gambiense 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
Schistosoma mansoni inositol monophosphatase 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
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative 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
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
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Neospora caninum hypothetical protein 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 ulcerans extragenic suppressor protein SuhB 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
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 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 %
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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
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 brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
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 300 aa 22.0 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
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 cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis neurogenic locus protein delta 0.0067 0.0925 0.1376
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Loa Loa (eye worm) hypothetical protein 0.0207 0.6727 0.6727
Loa Loa (eye worm) hypothetical protein 0.0148 0.4271 0.4271
Schistosoma mansoni notch 0.0067 0.0925 0.1376
Schistosoma mansoni hypothetical protein 0.0067 0.0925 0.1376
Echinococcus granulosus slit 2 protein 0.0067 0.0925 0.1376
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Loa Loa (eye worm) hypothetical protein 0.0207 0.6727 0.6727
Echinococcus granulosus neurogenic locus notch protein 0.0067 0.0925 0.1376
Loa Loa (eye worm) hypothetical protein 0.0207 0.6727 0.6727
Brugia malayi EGF-like domain containing protein 0.0067 0.0925 0.0925
Toxoplasma gondii EGF family domain-containing protein 0.0067 0.0925 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Echinococcus multilocularis protein jagged 2 0.0067 0.0925 0.1376
Onchocerca volvulus Peroxidasin homolog 0.0207 0.6727 0.6393
Echinococcus granulosus protein jagged 1 0.0067 0.0925 0.1376
Brugia malayi Animal haem peroxidase family protein 0.0207 0.6727 0.6727
Brugia malayi Animal haem peroxidase family protein 0.0207 0.6727 0.6727
Loa Loa (eye worm) hypothetical protein 0.0207 0.6727 0.6727
Echinococcus multilocularis slit 2 protein 0.0067 0.0925 0.1376
Echinococcus granulosus peroxidasin 0.0207 0.6727 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0045 0 0.5
Brugia malayi EGF-like domain containing protein 0.0067 0.0925 0.0925
Loa Loa (eye worm) hypothetical protein 0.0207 0.6727 0.6727
Echinococcus granulosus neurogenic locus protein delta 0.0067 0.0925 0.1376
Loa Loa (eye worm) blistered cuticle protein 3 0.0287 1 1
Schistosoma mansoni cell polarity protein 0.0067 0.0925 0.1376
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0067 0.0925 0.0925
Loa Loa (eye worm) hypothetical protein 0.0207 0.6727 0.6727
Echinococcus granulosus protein jagged 2 0.0067 0.0925 0.1376
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0 0.5
Echinococcus granulosus delta-like protein 1 0.0067 0.0925 0.1376
Onchocerca volvulus Dual oxidase homolog 0.0287 1 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0045 0 0.5
Echinococcus granulosus protein jagged 1 0.0067 0.0925 0.1376
Schistosoma mansoni laminin gamma-3 chain 0.0067 0.0925 0.1376
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Brugia malayi Animal haem peroxidase family protein 0.0207 0.6727 0.6727
Schistosoma mansoni slit 0.0067 0.0925 0.1376
Schistosoma mansoni septate junction protein 0.0067 0.0925 0.1376
Echinococcus granulosus neurogenic locus notch protein 4 0.0067 0.0925 0.1376
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0 0.5
Echinococcus multilocularis neurogenic locus protein delta 0.0067 0.0925 0.1376
Loa Loa (eye worm) hypothetical protein 0.0148 0.4271 0.4271
Loa Loa (eye worm) hypothetical protein 0.0207 0.6727 0.6727
Loa Loa (eye worm) animal heme peroxidase 0.0207 0.6727 0.6727
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Onchocerca volvulus 0.0207 0.6727 0.6393
Brugia malayi Animal haem peroxidase family protein 0.0207 0.6727 0.6727
Schistosoma mansoni hypothetical protein 0.0067 0.0925 0.1376
Brugia malayi Calcium binding EGF domain containing protein 0.0067 0.0925 0.0925
Echinococcus multilocularis protein jagged 1 0.0067 0.0925 0.1376
Loa Loa (eye worm) notch protein 0.0067 0.0925 0.0925
Brugia malayi Animal haem peroxidase family protein 0.0207 0.6727 0.6727
Echinococcus granulosus neural cadherin 0.0067 0.0925 0.1376
Echinococcus granulosus neurogenic locus notch protein 0.0067 0.0925 0.1376
Echinococcus granulosus fibropellin Ia 0.0067 0.0925 0.1376
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Schistosoma mansoni notch 0.0067 0.0925 0.1376
Onchocerca volvulus Huntingtin homolog 0.0148 0.4271 0.3686
Loa Loa (eye worm) hypothetical protein 0.0207 0.6727 0.6727
Onchocerca volvulus 0.0207 0.6727 0.6393
Loa Loa (eye worm) animal heme peroxidase 0.0207 0.6727 0.6727
Echinococcus granulosus notch 0.0067 0.0925 0.1376
Brugia malayi EGF-like domain containing protein 0.0067 0.0925 0.0925
Brugia malayi Cadherin domain containing protein 0.0067 0.0925 0.0925
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0 0.5
Schistosoma mansoni hypothetical protein 0.0067 0.0925 0.1376
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Loa Loa (eye worm) animal heme peroxidase 0.0207 0.6727 0.6727
Loa Loa (eye worm) Notch2 0.0067 0.0925 0.0925
Echinococcus multilocularis neurogenic locus notch protein 4 0.0067 0.0925 0.1376
Brugia malayi EGF-like domain containing protein 0.0067 0.0925 0.0925
Schistosoma mansoni notch 0.0067 0.0925 0.1376
Loa Loa (eye worm) hypothetical protein 0.0207 0.6727 0.6727
Brugia malayi Calcium binding EGF domain containing protein 0.0067 0.0925 0.0925
Schistosoma mansoni notch 0.0067 0.0925 0.1376
Giardia lamblia High cysteine protein 0.0067 0.0925 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Schistosoma mansoni hypothetical protein 0.0205 0.6613 0.9832
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Echinococcus multilocularis neurogenic locus notch protein 0.0067 0.0925 0.1376
Schistosoma mansoni hypothetical protein 0.0067 0.0925 0.1376
Schistosoma mansoni peroxidasin 0.0207 0.6727 1
Schistosoma mansoni notch 0.0067 0.0925 0.1376
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Brugia malayi GCC2 and GCC3 family protein 0.0067 0.0925 0.0925
Onchocerca volvulus Peroxidase homolog 0.0207 0.6727 0.6393
Echinococcus multilocularis peroxidasin 0.0207 0.6727 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0045 0 0.5
Onchocerca volvulus Peroxidase homolog 0.0207 0.6727 0.6393
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Onchocerca volvulus Chorion peroxidase homolog 0.0207 0.6727 0.6393
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0045 0 0.5
Echinococcus granulosus protein jagged 2 0.0067 0.0925 0.1376
Echinococcus multilocularis fibropellin Ia 0.0067 0.0925 0.1376
Echinococcus multilocularis fat cadherin tumor suppressor 0.0067 0.0925 0.1376
Brugia malayi Calcium binding EGF domain containing protein 0.0067 0.0925 0.0925
Brugia malayi hypothetical protein 0.0148 0.4271 0.4271
Brugia malayi hypothetical protein 0.0207 0.6727 0.6727
Brugia malayi Peroxidasin 0.0207 0.6727 0.6727
Loa Loa (eye worm) hypothetical protein 0.0207 0.6727 0.6727
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Brugia malayi notch-like transmembrane receptor 0.0067 0.0925 0.0925
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0 0.5
Brugia malayi EGF-like domain containing protein 0.0067 0.0925 0.0925
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Loa Loa (eye worm) hypothetical protein 0.0207 0.6727 0.6727
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 0.4271 0.3686
Brugia malayi Muscle positioning protein 4 0.0067 0.0925 0.0925
Echinococcus multilocularis neural cadherin 0.0067 0.0925 0.1376
Schistosoma mansoni hypothetical protein 0.0067 0.0925 0.1376
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Echinococcus multilocularis neurogenic locus notch protein 0.0067 0.0925 0.1376
Schistosoma mansoni notch 0.0067 0.0925 0.1376
Brugia malayi EGF-like domain containing protein 0.0067 0.0925 0.0925
Loa Loa (eye worm) hypothetical protein 0.0207 0.6727 0.6727
Schistosoma mansoni peroxidasin 0.0207 0.6727 1
Echinococcus granulosus geminin 0.0205 0.6613 0.9832
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Echinococcus multilocularis geminin 0.0205 0.6613 0.9832
Schistosoma mansoni hypothetical protein 0.0067 0.0925 0.1376
Onchocerca volvulus Peroxidasin homolog 0.0207 0.6727 0.6393
Loa Loa (eye worm) hypothetical protein 0.0249 0.8464 0.8464
Schistosoma mansoni hypothetical protein 0.0205 0.6613 0.9832
Brugia malayi Cadherin domain containing protein 0.0067 0.0925 0.0925
Loa Loa (eye worm) hypothetical protein 0.0207 0.6727 0.6727
Onchocerca volvulus 0.0207 0.6727 0.6393
Echinococcus multilocularis notch 0.0067 0.0925 0.1376
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0067 0.0925 0.1376
Brugia malayi Delta serrate ligand family protein 0.0067 0.0925 0.0925
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Brugia malayi EGF-like domain containing protein 0.0067 0.0925 0.0925
Loa Loa (eye worm) animal heme peroxidase 0.0207 0.6727 0.6727
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925
Echinococcus multilocularis protein jagged 1 0.0067 0.0925 0.1376
Schistosoma mansoni hypothetical protein 0.0067 0.0925 0.1376
Loa Loa (eye worm) hypothetical protein 0.0067 0.0925 0.0925

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0126 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.0418 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) = 2.2387 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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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