Detailed information for compound 1285488

Basic information

Technical information
  • TDR Targets ID: 1285488
  • Name: 3-phenyl-7-[4-(phenylmethyl)piperazin-1-yl]-[ 1,3]thiazolo[5,4-e]pyrimidine-2-thione
  • MW: 419.566 | Formula: C22H21N5S2
  • H donors: 0 H acceptors: 2 LogP: 4.39 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=c1sc2c(n1c1ccccc1)ncnc2N1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C22H21N5S2/c28-22-27(18-9-5-2-6-10-18)21-19(29-22)20(23-16-24-21)26-13-11-25(12-14-26)15-17-7-3-1-4-8-17/h1-10,16H,11-15H2
  • InChiKey: NJXOYLWNHCQODE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-phenyl-7-[4-(phenylmethyl)piperazin-1-yl]thiazolo[5,4-e]pyrimidine-2-thione
  • 3-phenyl-7-[4-(phenylmethyl)-1-piperazinyl]-2-thiazolo[5,4-e]pyrimidinethione
  • 7-[4-(benzyl)piperazin-1-yl]-3-phenyl-thiazolo[5,4-e]pyrimidine-2-thione
  • 7-(4-benzyl-1-piperazinyl)-3-phenyl[1,3]thiazolo[4,5-d]pyrimidine-2(3H)-thione
  • MLS000533857
  • ChemDiv1_012151
  • SMR000141373
  • ST034068
  • Oprea1_132849

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0438 0.1323
Brugia malayi Protein kinase domain containing protein 0.0083 0.0862 0.0862
Trypanosoma cruzi hypothetical protein, conserved 0.0083 0.0862 0.5
Loa Loa (eye worm) hypothetical protein 0.0137 0.3307 0.3307
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0438 1
Echinococcus multilocularis acetylcholinesterase 0.0137 0.3307 0.3307
Loa Loa (eye worm) carboxylesterase 0.0137 0.3307 0.3307
Echinococcus granulosus acetylcholinesterase 0.0137 0.3307 0.3307
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0438 0.5
Echinococcus granulosus carboxylesterase 5A 0.0137 0.3307 0.3307
Leishmania major hypothetical protein, conserved 0.0083 0.0862 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0137 0.3307 0.3307
Plasmodium falciparum cysteine repeat modular protein 1 0.0083 0.0862 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0438 0.0438
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0137 0.3307 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0438 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0083 0.0862 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.0083 0.0862 0.0862
Loa Loa (eye worm) hypothetical protein 0.0083 0.0862 0.0862
Echinococcus multilocularis carboxylesterase 5A 0.0137 0.3307 0.3307
Echinococcus granulosus acetylcholinesterase 0.0137 0.3307 0.3307
Echinococcus multilocularis acetylcholinesterase 0.0137 0.3307 0.3307
Brugia malayi Carboxylesterase family protein 0.0137 0.3307 0.3307
Loa Loa (eye worm) TK/ROR protein kinase 0.0083 0.0862 0.0862
Toxoplasma gondii kringle domain-containing protein 0.0083 0.0862 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0438 1
Schistosoma mansoni hypothetical protein 0.0083 0.0862 0.2605
Onchocerca volvulus 0.0083 0.0862 1
Echinococcus granulosus tissue type plasminogen activator 0.0083 0.0862 0.0862
Brugia malayi Carboxylesterase family protein 0.0137 0.3307 0.3307
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0438 0.1323
Loa Loa (eye worm) hypothetical protein 0.0137 0.3307 0.3307
Brugia malayi Kringle domain containing protein 0.0083 0.0862 0.0862
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0438 0.0438

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0928 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) 0.5012 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 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 Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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