Detailed information for compound 1453752

Basic information

Technical information
  • TDR Targets ID: 1453752
  • Name: N-[(4-chlorophenyl)methyl]-2-morpholin-4-yl-5 -oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-ca rboxamide
  • MW: 405.859 | Formula: C17H16ClN5O3S
  • H donors: 1 H acceptors: 2 LogP: 2.02 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CNC(=O)c1cnc2n(c1=O)nc(s2)N1CCOCC1
  • InChi: 1S/C17H16ClN5O3S/c18-12-3-1-11(2-4-12)9-19-14(24)13-10-20-16-23(15(13)25)21-17(27-16)22-5-7-26-8-6-22/h1-4,10H,5-9H2,(H,19,24)
  • InChiKey: UGZOEZJDVQDVIQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(4-chlorophenyl)methyl]-2-morpholino-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
  • N-(4-chlorobenzyl)-5-keto-2-morpholino-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
  • G205-0576
  • NCGC00129025-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Onchocerca volvulus Fatty acid synthase homolog 0.0045 0.0887 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0313 0.0303
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0025 0.0357 0.4065
Plasmodium vivax ataxin-2 like protein, putative 0.0054 0.1129 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.0398 0.533
Schistosoma mansoni smad1 5 8 and 0.0026 0.0398 0.1149
Schistosoma mansoni hypothetical protein 0.0033 0.0576 0.1674
Schistosoma mansoni hypothetical protein 0.0033 0.0576 0.1674
Loa Loa (eye worm) MH1 domain-containing protein 0.0026 0.0398 0.0398
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0112 0.0302
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0112 0.0747
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0112 0.0112
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.0313 0.395
Loa Loa (eye worm) hypothetical protein 0.0012 0.001 0.001
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.0336 0.4328
Schistosoma mansoni hypothetical protein 0.0071 0.1597 0.4695
Mycobacterium ulcerans thioesterase 0.0021 0.0247 0.2064
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.0336 0.4328
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.1129 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0112 0.0302
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0858 0.2508
Loa Loa (eye worm) hypothetical protein 0.0104 0.2476 0.2476
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0858 0.2508
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.0236 0.2692
Loa Loa (eye worm) transcription factor SMAD2 0.0385 1 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.0313 0.0313
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0112 0.0747
Schistosoma mansoni hypothetical protein 0.0024 0.0339 0.0973
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0037 0.0683 1
Mycobacterium ulcerans polyketide synthase 0.0025 0.0357 0.4065
Mycobacterium tuberculosis Probable thioesterase TesA 0.0021 0.0247 0.2859
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0112 0.0302
Schistosoma mansoni Smad4 0.0026 0.0398 0.1149
Mycobacterium ulcerans polyketide synthase 0.0026 0.0398 0.481
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3389 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0112 0.0302
Schistosoma mansoni hypothetical protein 0.0033 0.0576 0.1674
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0576 0.1674
Loa Loa (eye worm) TAR-binding protein 0.0138 0.3389 0.3389
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0357 0.4065
Loa Loa (eye worm) Smad1 0.0026 0.0398 0.0398
Trypanosoma brucei PAB1-binding protein , putative 0.0054 0.1129 1
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3389 1
Leishmania major hypothetical protein, conserved 0.0054 0.1129 1
Toxoplasma gondii LsmAD domain-containing protein 0.0054 0.1129 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.1129 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0012 0.001 0.001
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0025 0.0357 0.0347
Loa Loa (eye worm) fatty acid synthase 0.0024 0.0348 0.0348
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0398 0.481
Trypanosoma cruzi PAB1-binding protein , putative 0.0054 0.1129 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0112 0.0302
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0021 0.0247 0.2064
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0112 0.0102
Loa Loa (eye worm) hypothetical protein 0.0015 0.0085 0.0085
Echinococcus multilocularis GPCR, family 2 0.0033 0.0576 0.1674
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0018 0.0171 0.1618
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0576 0.0566
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.0398 0.481
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.0398 0.481
Echinococcus multilocularis mothers against decapentaplegic 5 0.0026 0.0398 0.1149
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3389 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.2476 0.2476
Entamoeba histolytica hypothetical protein 0.0043 0.0858 0.5
Brugia malayi hypothetical protein 0.0043 0.0858 0.0848
Echinococcus granulosus tar DNA binding protein 0.0138 0.3389 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.0228 0.172
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0047 0.0948 0.0939
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0024 0.0339 0.0973
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.0398 0.533
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.0398 0.481
Brugia malayi TAR-binding protein 0.0138 0.3389 0.3382
Brugia malayi isocitrate dehydrogenase 0.0016 0.0112 0.0102
Echinococcus granulosus Smad4 0.0026 0.0398 0.1149
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0025 0.0357 0.4659
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0576 0.1674
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.2476 0.2469
Entamoeba histolytica hypothetical protein 0.0043 0.0858 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0138 0.3389 0.3382
Loa Loa (eye worm) hypothetical protein 0.0041 0.0806 0.0806
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0138 0.3389 0.3389
Brugia malayi MH2 domain containing protein 0.0026 0.0398 0.0389
Schistosoma mansoni smad1 5 8 and 0.0026 0.0398 0.1149
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0858 0.2508
Echinococcus granulosus TGF beta signal transducer SmadC 0.0026 0.0398 0.1149
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0357 0.4065
Echinococcus multilocularis smad 0.0026 0.0398 0.1149
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.0398 0.481
Entamoeba histolytica hypothetical protein 0.0043 0.0858 0.5
Echinococcus granulosus smad 0.0026 0.0398 0.1149
Brugia malayi MH1 domain containing protein 0.0015 0.0085 0.0075
Brugia malayi hypothetical protein 0.0035 0.0621 0.0612
Schistosoma mansoni smad 0.0026 0.0398 0.1149
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3389 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.0228 0.172
Brugia malayi hypothetical protein 0.0054 0.1129 0.112
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0576 0.1674
Schistosoma mansoni smad1 5 8 and 0.0026 0.0398 0.1149
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0024 0.0339 0.0973
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.0125 0.0861
Loa Loa (eye worm) nuclear factor I 0.0015 0.0085 0.0085
Brugia malayi MH2 domain containing protein 0.0026 0.0398 0.0389
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.0357 0.4659
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.0228 0.172
Mycobacterium ulcerans Type I modular polyketide synthase 0.0025 0.0357 0.4065
Echinococcus granulosus GPCR family 2 0.0033 0.0576 0.1674
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0576 0.0566
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0025 0.0357 0.4065
Echinococcus multilocularis Smad4 0.0026 0.0398 0.1149
Brugia malayi MH1 domain containing protein 0.0026 0.0398 0.0389
Entamoeba histolytica hypothetical protein 0.0043 0.0858 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0112 0.0302
Onchocerca volvulus 0.0043 0.0846 0.9532
Toxoplasma gondii type I fatty acid synthase, putative 0.0018 0.0166 0.124
Brugia malayi Smad1 0.0026 0.0398 0.0389
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0026 0.0398 0.1149
Mycobacterium leprae Polyketide synthase Pks13 0.0037 0.0683 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0012 0.001 0.001
Loa Loa (eye worm) MH2 domain-containing protein 0.0385 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0576 0.0576
Loa Loa (eye worm) hypothetical protein 0.0071 0.1597 0.1597
Schistosoma mansoni tar DNA-binding protein 0.0138 0.3389 1
Schistosoma mansoni hypothetical protein 0.0033 0.0576 0.1674
Brugia malayi MH1 domain containing protein 0.0026 0.0398 0.0389
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.0398 0.3345
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.2476 0.2469
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0025 0.0357 0.4065
Echinococcus multilocularis tar DNA binding protein 0.0138 0.3389 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0112 0.0302
Mycobacterium ulcerans polyketide synthase Pks13 0.0037 0.0683 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0026 0.0398 0.1149
Loa Loa (eye worm) hypothetical protein 0.0014 0.0066 0.0066
Brugia malayi MH1 domain containing protein 0.0015 0.0085 0.0075
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0037 0.0683 1
Onchocerca volvulus 0.0023 0.0313 0.3459
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0576 0.1674
Loa Loa (eye worm) hypothetical protein 0.0054 0.1129 0.1129
Plasmodium falciparum ataxin-2 like protein, putative 0.0054 0.1129 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0026 0.0398 0.0398
Brugia malayi RNA binding protein 0.0138 0.3389 0.3382
Schistosoma mansoni hypothetical protein 0.0043 0.0858 0.2508
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0576 0.0576
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0398 0.533
Loa Loa (eye worm) RNA binding protein 0.0138 0.3389 0.3389
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.0112 0.0661
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.1597 0.1588
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0026 0.0398 0.1149
Mycobacterium ulcerans thioesterase TesA 0.0021 0.0247 0.2064
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0025 0.0357 0.4659

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.092 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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