Detailed information for compound 1300784

Basic information

Technical information
  • TDR Targets ID: 1300784
  • Name: [4-(2,5-dimethylphenyl)piperazin-1-yl]-(1,8-d imethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)me thanone
  • MW: 432.581 | Formula: C25H28N4OS
  • H donors: 0 H acceptors: 2 LogP: 4.46 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)N1CCN(CC1)C(=O)c1nn(c2c1CSc1c2cc(cc1)C)C)C
  • InChi: 1S/C25H28N4OS/c1-16-6-8-22-19(13-16)24-20(15-31-22)23(26-27(24)4)25(30)29-11-9-28(10-12-29)21-14-17(2)5-7-18(21)3/h5-8,13-14H,9-12,15H2,1-4H3
  • InChiKey: YQCRIRBARGHBQB-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • [4-(2,5-dimethylphenyl)-1-piperazinyl]-(1,8-dimethyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)methanone
  • NCGC00131828-01
  • G541-0543

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens tumor susceptibility 101 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101 Get druggable targets OG5_128950 All targets in OG5_128950
Entamoeba histolytica tumor susceptibility gene 101 protein, putative Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma japonicum ko:K01931 tumor suppressor protein 101 [EC:6.3.2.19], putative Get druggable targets OG5_128950 All targets in OG5_128950
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Candida albicans weak similarity to S. cerevisiae STP22 putative ubiquitin receptor, and to mouse tumor susceiptibility protein TSG101 Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Tumor susceptibility gene 101 protein, putative Get druggable targets OG5_128950 All targets in OG5_128950
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tsg101-related Get druggable targets OG5_128950 All targets in OG5_128950
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus tumor susceptibility gene 101 protein Get druggable targets OG5_128950 All targets in OG5_128950
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_128950 All targets in OG5_128950
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis tumor susceptibility gene 101 protein Get druggable targets OG5_128950 All targets in OG5_128950

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
Loa Loa (eye worm) hypothetical protein 0.0033 0.0367 0.004
Loa Loa (eye worm) hypothetical protein 0.0182 1 1
Echinococcus multilocularis tumor susceptibility gene 101 protein 0.0084 0.3671 0.392
Schistosoma mansoni hypothetical protein 0.0164 0.8794 1
Echinococcus granulosus geminin 0.0164 0.8794 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.1369 0.1076
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1369 0.104
Loa Loa (eye worm) hypothetical protein 0.0084 0.3671 0.3455
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1369 0.1076
Echinococcus granulosus tumor susceptibility gene 101 protein 0.0084 0.3671 0.392
Entamoeba histolytica tumor susceptibility gene 101 protein, putative 0.0057 0.1945 0.5
Trypanosoma brucei Vps23 core domain containing protein, putative 0.0027 0 0.5
Leishmania major hypothetical protein, conserved 0.0027 0 0.5
Schistosoma mansoni tsg101-related 0.007 0.2768 0.2849
Schistosoma mansoni tsg101-related 0.0057 0.1945 0.1873
Loa Loa (eye worm) hypothetical protein 0.0033 0.039 0.0063
Trichomonas vaginalis hypothetical protein 0.0041 0.0903 0.5
Schistosoma mansoni hypothetical protein 0.0164 0.8794 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1369 0.104
Brugia malayi hypothetical protein 0.0084 0.3671 0.3429
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.039 0.0024
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0367 0.004
Echinococcus multilocularis geminin 0.0164 0.8794 1
Trypanosoma cruzi Vps23 core domain containing protein, putative 0.0027 0 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.039 0.0027
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0367 0.004
Schistosoma mansoni tsg101-related 0.007 0.2768 0.2849
Onchocerca volvulus 0.0182 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0517 uM PubChem BioAssay. qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101: Hit Validation in TR assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 18.3374 uM PubChem BioAssay. qHTS Assay for Iinhibitors of HIV-1 Budding by Blocking the Interaction of PTAP/TSG101: Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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