Detailed information for compound 1311421

Basic information

Technical information
  • TDR Targets ID: 1311421
  • Name: 3-bromo-2-chloro-6-tetrahydro-1H-pyrrol-1-ylb enzonitrile
  • MW: 285.568 | Formula: C11H10BrClN2
  • H donors: 0 H acceptors: 1 LogP: 3.57 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(ccc(c1Cl)Br)N1CCCC1
  • InChi: 1S/C11H10BrClN2/c12-9-3-4-10(8(7-14)11(9)13)15-5-1-2-6-15/h3-4H,1-2,5-6H2
  • InChiKey: GWLVODXBMYUJLD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000851259
  • SMR000457602
  • IDI1_012438
  • CD 05678
  • Maybridge3_001051
  • ZINC00139164

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
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
Echinococcus granulosus aldo keto reductase 0.02 0.579 1
Echinococcus multilocularis aldo keto reductase 0.02 0.579 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.5964 0.5777
Plasmodium vivax aldehyde reductase, putative 0.0058 0.0444 0.5
Echinococcus granulosus voltage gated potassium channel subunit 0.0058 0.0444 0.0766
Mycobacterium ulcerans oxidoreductase 0.02 0.579 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 0.579 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 0.579 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.1263 0.1533
Onchocerca volvulus 0.02 0.579 0.9685
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.1263 0.1533
Trichomonas vaginalis aldo-keto reductase, putative 0.02 0.579 0.5595
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 0.579 0.5595
Trichomonas vaginalis aldo-keto reductase, putative 0.02 0.579 0.5595
Loa Loa (eye worm) oxidoreductase 0.02 0.579 0.5595
Loa Loa (eye worm) oxidoreductase 0.02 0.579 0.5595
Trichomonas vaginalis aldo-keto reductase, putative 0.02 0.579 0.5595
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.02 0.579 0.5595
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Echinococcus multilocularis aldehyde reductase 0.0142 0.361 0.6235
Leishmania major prostaglandin f synthase, putative 0.02 0.579 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 0.579 1
Leishmania major aldo-keto reductase-like protein 0.02 0.579 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0058 0.0444 0.5
Loa Loa (eye worm) oxidoreductase 0.02 0.579 0.5595
Trypanosoma cruzi aldo/keto reductase, putative 0.02 0.579 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.02 0.579 0.5595
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.02 0.579 1
Trypanosoma cruzi aldo-keto reductase 0.02 0.579 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 0.579 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.5964 0.5777
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.5964 0.5777
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 0.579 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.1263 0.1533
Trichomonas vaginalis aldo-keto reductase, putative 0.02 0.579 0.5595
Mycobacterium tuberculosis Probable oxidoreductase 0.02 0.579 1
Echinococcus granulosus aldo keto reductase 0.02 0.579 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.02 0.579 0.5595
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.6379 0.6211
Onchocerca volvulus 0.02 0.579 0.9685
Plasmodium falciparum aldehyde reductase, putative 0.0058 0.0444 0.5
Echinococcus granulosus aldo keto reductase 0.02 0.579 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.1263 0.1533
Echinococcus granulosus hypothetical protein 0.02 0.579 1
Echinococcus multilocularis aldo keto reductase 0.02 0.579 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.1263 0.1533
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.1263 0.2182
Echinococcus multilocularis aldo keto reductase 0.02 0.579 1
Mycobacterium leprae Conserved hypothetical protein 0.0142 0.361 0.5922
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.5964 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 0.579 0.5595
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.1263 0.1533
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 0.579 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 0.579 1
Onchocerca volvulus 0.02 0.579 0.9685
Trichomonas vaginalis aldo-keto reductase, putative 0.02 0.579 0.5595
Echinococcus granulosus aldehyde reductase 0.0142 0.361 0.6235
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0058 0.0444 0.0766
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.02 0.579 0.5595
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.1263 0.0858
Trypanosoma brucei prostaglandin f synthase 0.02 0.579 1
Schistosoma mansoni aldo-keto reductase 0.02 0.579 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.5964 0.5777
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 0.579 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 0.579 0.5595
Toxoplasma gondii aldose reductase, putative 0.02 0.579 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 0.579 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.02 0.579 0.5595
Onchocerca volvulus 0.02 0.579 0.9685
Trichomonas vaginalis aldo/keto reductase, putative 0.02 0.579 0.5595
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.02 0.579 0.5595
Trichomonas vaginalis aldo-keto reductase, putative 0.02 0.579 0.5595
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.02 0.579 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 0.579 1
Loa Loa (eye worm) hypothetical protein 0.02 0.579 0.5595
Plasmodium falciparum aldo-keto reductase, putative 0.0058 0.0444 0.5
Entamoeba histolytica aldose reductase, putative 0.02 0.579 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.5964 0.5777
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 0.579 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0058 0.0444 0.0766
Entamoeba histolytica aldose reductase, putative 0.02 0.579 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 0.579 0.5595
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 0.579 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 0.579 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.1263 0.2182
Trichomonas vaginalis aldo/keto reductase, putative 0.02 0.579 0.5595
Schistosoma mansoni aldo-keto reductase 0.02 0.579 1
Entamoeba histolytica aldose reductase, putative 0.02 0.579 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 0.579 0.5595
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 0.579 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 0.579 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.02 0.579 0.5595
Onchocerca volvulus 0.02 0.579 0.9685
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.5964 0.5777
Trypanosoma brucei aldo-keto reductase, putative 0.02 0.579 1
Loa Loa (eye worm) oxidoreductase 0.02 0.579 0.5595
Onchocerca volvulus 0.02 0.579 0.9685
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 0.579 1
Schistosoma mansoni pol-related 0.02 0.579 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 0.579 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.02 0.579 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.02 0.579 0.5595
Echinococcus multilocularis aldo keto reductase 0.02 0.579 1
Trichomonas vaginalis aldo-keto reductase, putative 0.02 0.579 0.5595
Giardia lamblia Aldose reductase 0.02 0.579 0.5
Loa Loa (eye worm) oxidoreductase 0.02 0.579 0.5595
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 0.579 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.02 0.579 1
Giardia lamblia Aldose reductase 0.02 0.579 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.6379 0.6211
Echinococcus granulosus aldo keto reductase family 1 member B4 0.02 0.579 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.1263 0.0858
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.5964 0.5777

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 155.104 uM PubChem BioAssay. Absorbance-based biochemical high throughput dose response assay to identify inhibitors of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0752 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 11.6891 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 (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (binding) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (binding) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 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) 56.2341 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) 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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