Detailed information for compound 1445312

Basic information

Technical information
  • TDR Targets ID: 1445312
  • Name: 2-chloro-N-[4-[(5-oxo-2-pentan-3-yl-[1,3,4]th iadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl ]benzamide
  • MW: 482.982 | Formula: C24H23ClN4O3S
  • H donors: 1 H acceptors: 2 LogP: 4.92 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1nn2c(s1)nc(cc2=O)COc1ccc(cc1)NC(=O)c1ccccc1Cl)CC
  • InChi: 1S/C24H23ClN4O3S/c1-3-15(4-2)23-28-29-21(30)13-17(27-24(29)33-23)14-32-18-11-9-16(10-12-18)26-22(31)19-7-5-6-8-20(19)25/h5-13,15H,3-4,14H2,1-2H3,(H,26,31)
  • InChiKey: LMKLBYRLMXYCII-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-chloro-N-[4-[[2-(1-ethylpropyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide
  • 2-chloro-N-[4-[[2-(1-ethylpropyl)-5-keto-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methoxy]phenyl]benzamide
  • C679-5067
  • NCGC00111244-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
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 multilocularis tyrosyl DNA phosphodiesterase 1 0.0852 0.9552 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0852 0.9552 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0879 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0 0.5
Echinococcus granulosus microtubule associated protein 2 0.0833 0.9244 0.9035
Echinococcus multilocularis transcription factor Dp 1 0.0493 0.3582 0.1916
Echinococcus granulosus transcription factor Dp 1 0.0493 0.3582 0.1806
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0852 0.9552 0.5
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0852 0.9552 0.9428
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0852 0.9552 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0852 0.9552 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.9244 0.9583
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0852 0.9552 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0852 0.9552 0.4071
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0852 0.9552 0.5
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0852 0.9552 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0846 0.9448 0.986

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.7943 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 4.4668 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) 5.6234 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) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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) 100 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

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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