Detailed information for compound 1334619

Basic information

Technical information
  • TDR Targets ID: 1334619
  • Name: 5-(2-methylpropyl)-3-(phenylmethyl)-N-(4-pyrr olidin-1-ylsulfonylphenyl)triazolo[4,5-e]pyri midin-7-amine
  • MW: 491.608 | Formula: C25H29N7O2S
  • H donors: 1 H acceptors: 6 LogP: 4.46 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Cc1nc(Nc2ccc(cc2)S(=O)(=O)N2CCCC2)c2c(n1)n(nn2)Cc1ccccc1)C
  • InChi: 1S/C25H29N7O2S/c1-18(2)16-22-27-24(23-25(28-22)32(30-29-23)17-19-8-4-3-5-9-19)26-20-10-12-21(13-11-20)35(33,34)31-14-6-7-15-31/h3-5,8-13,18H,6-7,14-17H2,1-2H3,(H,26,27,28)
  • InChiKey: VHIZNIQAWOPSPS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-isobutyl-3-(phenylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)triazolo[4,5-e]pyrimidin-7-amine
  • 5-isobutyl-3-(phenylmethyl)-N-(4-1-pyrrolidinylsulfonylphenyl)-7-triazolo[4,5-e]pyrimidinamine
  • [3-(benzyl)-5-isobutyl-triazolo[4,5-e]pyrimidin-7-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)amine
  • 5-(2-methylpropyl)-3-(phenylmethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)-[1,2,3]triazolo[4,5-e]pyrimidin-7-amine
  • ZINC01331218
  • (3-Benzyl-5-isobutyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl)-[4-(pyrrolidine-1-sulfonyl)-phenyl]-amine
  • MLS000548800
  • SMR000171166
  • ASN 07200626

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0205 0.2265 1
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.6994 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0053 0.0156
Trichomonas vaginalis esterase, putative 0.0039 0.0053 1
Mycobacterium ulcerans beta-lactamase 0.0039 0.0053 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0287 0.3368 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0053 1
Leishmania major hypothetical protein, conserved 0.0039 0.0053 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.011 0.1004 0.2982
Loa Loa (eye worm) hypothetical protein 0.0075 0.0538 0.1598
Mycobacterium ulcerans hypothetical protein 0.0039 0.0053 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.011 0.1004 0.2982
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0249 0.2865 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0053 1
Schistosoma mansoni survival motor neuron protein 0.0048 0.0178 0.0786
Loa Loa (eye worm) hypothetical protein 0.0237 0.2705 0.8031
Loa Loa (eye worm) hypothetical protein 0.0148 0.1508 0.4477
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0111 0.0159
Mycobacterium ulcerans lipase LipD 0.0039 0.0053 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0053 1
Echinococcus multilocularis geminin 0.0205 0.2265 0.2265
Brugia malayi beta-lactamase family protein 0.0039 0.0053 0.0156
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0053 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0053 0.0075
Schistosoma mansoni hypothetical protein 0.0048 0.0178 0.0786
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0053 0.5
Loa Loa (eye worm) hypothetical protein 0.0287 0.3368 1
Schistosoma mansoni hypothetical protein 0.0043 0.0111 0.0491
Loa Loa (eye worm) hypothetical protein 0.0148 0.1508 0.4477
Entamoeba histolytica hypothetical protein 0.0043 0.0111 1
Brugia malayi beta-lactamase family protein 0.0039 0.0053 0.0156
Echinococcus granulosus geminin 0.0205 0.2265 0.3239
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.0538 0.1598
Brugia malayi Calcitonin receptor-like protein seb-1 0.011 0.1004 0.2982
Entamoeba histolytica hypothetical protein 0.0043 0.0111 1
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0053 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0053 0.0156
Loa Loa (eye worm) hypothetical protein 0.0039 0.0053 0.0156
Loa Loa (eye worm) hypothetical protein 0.0039 0.0053 0.0156
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0053 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0053 0.0156
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.6994 0.6994
Echinococcus multilocularis survival motor neuron protein 1 0.0237 0.2705 0.2705
Loa Loa (eye worm) hypothetical protein 0.011 0.1004 0.2982
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0053 0.0156
Schistosoma mansoni hypothetical protein 0.0205 0.2265 1
Brugia malayi hypothetical protein 0.0148 0.1508 0.4477
Echinococcus granulosus survival motor neuron protein 1 0.0237 0.2705 0.3867
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0053 1
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.6994 0.6994
Brugia malayi hypothetical protein 0.0043 0.0111 0.0331
Plasmodium falciparum basic transcription factor 3b, putative 0.0035 0 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0053 0.0232
Loa Loa (eye worm) hypothetical protein 0.0039 0.0053 0.0156
Loa Loa (eye worm) hypothetical protein 0.0039 0.0053 0.0156
Mycobacterium leprae Probable lipase LipE 0.0039 0.0053 0.5
Schistosoma mansoni hypothetical protein 0.0075 0.0538 0.2375
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0053 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0053 0.0232
Toxoplasma gondii ABC1 family protein 0.0039 0.0053 1
Loa Loa (eye worm) beta-lactamase 0.0039 0.0053 0.0156
Brugia malayi hypothetical protein 0.0237 0.2705 0.8031
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0178 0.0529
Brugia malayi beta-lactamase 0.0039 0.0053 0.0156
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0053 1
Onchocerca volvulus 0.0048 0.0178 0.0862
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0111 0.0491
Onchocerca volvulus Huntingtin homolog 0.0148 0.1508 1
Echinococcus granulosus neuropeptide s receptor 0.0558 0.6994 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.1508 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0053 0.0053
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0053 1
Entamoeba histolytica hypothetical protein 0.0043 0.0111 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0111 0.0111
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0053 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0111 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.6535 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) 6.3096 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 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 (functional) 9.285 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 17.7828 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) 18.3564 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) 20.5962 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) = 28.1838 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 binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 39.8107 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) 79.4328 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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