Detailed information for compound 1446569

Basic information

Technical information
  • TDR Targets ID: 1446569
  • Name: N-[(2-chlorophenyl)methyl]-3-[1-[2-[(3-ethylp henyl)amino]-2-oxoethyl]-2,4-dioxothieno[3,2- d]pyrimidin-3-yl]propanamide
  • MW: 525.019 | Formula: C26H25ClN4O4S
  • H donors: 2 H acceptors: 4 LogP: 3.89 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1cccc(c1)NC(=O)Cn1c(=O)n(CCC(=O)NCc2ccccc2Cl)c(=O)c2c1ccs2
  • InChi: 1S/C26H25ClN4O4S/c1-2-17-6-5-8-19(14-17)29-23(33)16-31-21-11-13-36-24(21)25(34)30(26(31)35)12-10-22(32)28-15-18-7-3-4-9-20(18)27/h3-9,11,13-14H,2,10,12,15-16H2,1H3,(H,28,32)(H,29,33)
  • InChiKey: DDLVNSWCCSNDHR-UHFFFAOYSA-N  

Network

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Synonyms

  • N-[(2-chlorophenyl)methyl]-3-[1-[2-[(3-ethylphenyl)amino]-2-oxo-ethyl]-2,4-dioxo-thieno[3,2-d]pyrimidin-3-yl]propanamide
  • N-[(2-chlorophenyl)methyl]-3-[1-[2-[(3-ethylphenyl)amino]-2-oxoethyl]-2,4-dioxo-3-thieno[3,2-d]pyrimidinyl]propanamide
  • N-(2-chlorobenzyl)-3-[1-[2-[(3-ethylphenyl)amino]-2-keto-ethyl]-2,4-diketo-thieno[3,2-d]pyrimidin-3-yl]propionamide
  • C241-2059
  • NCGC00105944-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative 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
Echinococcus granulosus microtubule associated protein 2 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
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0262 0.07 0.07
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0262 0.07 0.07
Loa Loa (eye worm) steroid hormone receptor 0.0262 0.07 0.0727
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.163 0.4822 0.8591
Schistosoma mansoni retinoic acid receptor RXR 0.0262 0.07 0.1226
Loa Loa (eye worm) hypothetical protein 0.0123 0.0284 0.0294
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0138 0.0328 0.0561
Brugia malayi nuclear hormone receptor family member nhr-6 0.0123 0.0284 0.0284
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0262 0.07 0.0727
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0207 0.0401
Loa Loa (eye worm) nuclear receptor NHR-67 0.0123 0.0284 0.0294
Echinococcus granulosus microtubule associated protein 2 0.0833 0.2423 0.501
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0262 0.07 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.0207 0.0401
Loa Loa (eye worm) hypothetical protein 0.0123 0.0284 0.0294
Echinococcus granulosus FTZ F1 alpha 0.0262 0.07 0.1427
Schistosoma mansoni hypothetical protein 0.0038 0.0025 0.0019
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0262 0.07 0.1226
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0262 0.07 0.0727
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0262 0.07 0.1226
Loa Loa (eye worm) hypothetical protein 0.0038 0.0025 0.0026
Onchocerca volvulus Protein ultraspiracle homolog 0.0262 0.07 1
Loa Loa (eye worm) hypothetical protein 0.0138 0.0328 0.0341
Schistosoma mansoni nuclear hormone receptor 0.0123 0.0284 0.0482
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0123 0.0284 0.0561
Brugia malayi nuclear receptor NHR-88 0.0262 0.07 0.07
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0262 0.07 0.1427
Brugia malayi Nuclear hormone receptor E75 0.0123 0.0284 0.0284
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0123 0.0284 0.3155
Echinococcus granulosus tumor protein p63 0.0408 0.1141 0.2344
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0262 0.07 0.07
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.3225 0.9628 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0077 0.0077
Echinococcus granulosus thyroid hormone receptor alpha 0.0123 0.0284 0.0561
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0262 0.07 0.1427
Brugia malayi nuclear receptor RXR 0.0138 0.0328 0.0328
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0262 0.07 0.1226
Schistosoma mansoni thyroid hormone receptor 0.1891 0.561 1
Loa Loa (eye worm) hypothetical protein 0.0262 0.07 0.0727
Loa Loa (eye worm) hypothetical protein 0.0123 0.0284 0.0294
Brugia malayi hypothetical protein 0.0138 0.0328 0.0328
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0207 0.0344
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0033 0.0012 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0262 0.07 0.07
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0262 0.07 0.1226
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0262 0.07 0.07
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0123 0.0284 0.0284
Brugia malayi nuclear receptor NHR-67 0.0123 0.0284 0.0284
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0262 0.07 0.1427
Loa Loa (eye worm) hypothetical protein 0.0262 0.07 0.0727
Loa Loa (eye worm) hypothetical protein 0.0123 0.0284 0.0294
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0077 0.0077
Onchocerca volvulus 0.0123 0.0284 0.3155
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0034 0.0014 0.0015
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0138 0.0328 0.0561
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0262 0.07 0.1226
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0123 0.0284 0.0294
Brugia malayi nuclear hormone receptor 0.0123 0.0284 0.0284
Toxoplasma gondii peptidylprolyl isomerase 0.0033 0.0012 0.5
Loa Loa (eye worm) nuclear hormone receptor 0.0123 0.0284 0.0294
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0262 0.07 0.1226
Echinococcus granulosus nuclear receptor nhr 48 0.0123 0.0284 0.0561
Loa Loa (eye worm) hypothetical protein 0.0123 0.0284 0.0294
Echinococcus granulosus Nuclear hormone receptor HR96 0.0123 0.0284 0.0561
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0262 0.07 0.1226
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0207 0.0344
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.0207 0.0344
Brugia malayi Nuclear hormone receptor E75 0.0123 0.0284 0.0284
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.163 0.4822 1
Loa Loa (eye worm) hypothetical protein 0.0138 0.0328 0.0341
Loa Loa (eye worm) hypothetical protein 0.0262 0.07 0.0727
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0138 0.0328 0.0653
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0262 0.07 0.1427
Loa Loa (eye worm) hypothetical protein 0.321 0.9584 0.9954
Schistosoma mansoni hypothetical protein 0.163 0.4822 0.8591
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0262 0.07 0.1427
Brugia malayi nuclear hormone receptor 0.0262 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.0138 0.0328 0.0341
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0262 0.07 0.07
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0123 0.0284 0.3155
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0262 0.07 0.07
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0262 0.07 0.1427
Loa Loa (eye worm) hypothetical protein 0.0123 0.0284 0.0294
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0262 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.0138 0.0328 0.0341
Loa Loa (eye worm) hypothetical protein 0.0123 0.0284 0.0294
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0033 0.0012 1
Brugia malayi hypothetical protein 0.0123 0.0284 0.0284
Brugia malayi Nuclear hormone receptor-like 1 0.3225 0.9628 0.9628
Brugia malayi ecdysteroid receptor 0.0262 0.07 0.07
Trichomonas vaginalis rotamase, putative 0.0034 0.0014 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0033 0.0012 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0207 0.0344
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0262 0.07 0.07
Loa Loa (eye worm) hypothetical protein 0.0262 0.07 0.0727
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0014 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0033 0.0012 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0262 0.07 0.1226
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0055 0.0077 0.008
Echinococcus multilocularis ecdysone induced protein 78C 0.0262 0.07 0.1226
Echinococcus multilocularis FTZ F1 alpha 0.0262 0.07 0.1226
Brugia malayi steroid hormone receptor 0.0262 0.07 0.07
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0262 0.07 0.07
Schistosoma mansoni nuclear receptor 0.0123 0.0284 0.0482
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0123 0.0284 0.0482
Schistosoma mansoni nuclear receptor nhr-48 0.0123 0.0284 0.0482
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0123 0.0284 0.0482
Brugia malayi orphan nuclear receptor NR2E1 0.0123 0.0284 0.0284
Schistosoma mansoni RAR-like nuclear receptor 0.0262 0.07 0.1226
Loa Loa (eye worm) hypothetical protein 0.0123 0.0284 0.0294
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.2423 0.4304
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0262 0.07 0.0727
Loa Loa (eye worm) hypothetical protein 0.006 0.0092 0.0095
Schistosoma mansoni nuclear receptor 0.0123 0.0284 0.0482
Schistosoma mansoni coup transcription factor 0.0262 0.07 0.1226
Loa Loa (eye worm) hypothetical protein 0.0262 0.07 0.0727
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0262 0.07 0.0727
Schistosoma mansoni thyroid hormone receptor 0.1891 0.561 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0262 0.07 0.1226
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0077 0.008
Brugia malayi hypothetical protein 0.0123 0.0284 0.0284
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0262 0.07 0.0727
Brugia malayi hypothetical protein 0.0138 0.0328 0.0328
Loa Loa (eye worm) DR-78 0.0123 0.0284 0.0294
Onchocerca volvulus 0.0123 0.0284 0.3155
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0025 0.0025
Echinococcus multilocularis tumor protein p63 0.0408 0.1141 0.2014
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0098 0.0207 0.0207
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0262 0.07 0.07
Brugia malayi photoreceptor-specific nuclear receptor 0.0262 0.07 0.07
Brugia malayi nuclear receptor NHR-88 0.0123 0.0284 0.0284
Loa Loa (eye worm) hypothetical protein 0.0138 0.0328 0.0341
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0262 0.07 0.1226
Echinococcus multilocularis thyroid hormone receptor alpha 0.1891 0.561 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0262 0.07 0.1226
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0098 0.0207 0.0215
Loa Loa (eye worm) hypothetical protein 0.0262 0.07 0.0727
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.2423 0.4304
Loa Loa (eye worm) hypothetical protein 0.0262 0.07 0.0727
Onchocerca volvulus Bile acid receptor homolog 0.0262 0.07 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0123 0.0284 0.0482
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0092 0.0139
Brugia malayi Nuclear hormone receptor-like 1 0.3225 0.9628 0.9628
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0123 0.0284 0.0482
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0123 0.0284 0.0482
Loa Loa (eye worm) hypothetical protein 0.0262 0.07 0.0727
Schistosoma mansoni nuclear hormone receptor 0.0262 0.07 0.1226
Brugia malayi nuclear receptor RXR 0.0123 0.0284 0.0284
Brugia malayi conserved hypotetical protein 0.0123 0.0284 0.0284
Echinococcus granulosus ecdysone induced protein 78C 0.0262 0.07 0.1427
Loa Loa (eye worm) hypothetical protein 0.0123 0.0284 0.0294
Loa Loa (eye worm) hypothetical protein 0.0123 0.0284 0.0294
Brugia malayi nuclear hormone receptor family member odr-7 0.0123 0.0284 0.0284
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0029 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0262 0.07 0.0727
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.0207 0.0344
Brugia malayi tailless protein 0.0123 0.0284 0.0284
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0262 0.07 0.1427
Echinococcus multilocularis nuclear receptor nhr 48 0.0123 0.0284 0.0482
Schistosoma mansoni zinc finger protein 0.0123 0.0284 0.0482
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0262 0.07 0.1226
Echinococcus granulosus Nuclear hormone receptor HR96 0.0123 0.0284 0.0561
Brugia malayi ecdysone receptor 0.0123 0.0284 0.0284
Schistosoma mansoni nuclear hormone receptor 0.0123 0.0284 0.0482
Brugia malayi Steroid receptor seven-up type 2 0.0262 0.07 0.07
Onchocerca volvulus 0.0262 0.07 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0262 0.07 0.07
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0123 0.0284 0.0482
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0123 0.0284 0.0561
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0034 0.0014 0.0014
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0123 0.0284 0.0482
Loa Loa (eye worm) hypothetical protein 0.0123 0.0284 0.0294
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0033 0.0012 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0262 0.07 0.0727
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0138 0.0328 0.0561
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0262 0.07 0.07
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0262 0.07 0.1226
Brugia malayi Cytochrome P450 family protein 0.0031 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0123 0.0284 0.0294

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 12.5893 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) 26.1216 uM PUBCHEM_BIOASSAY: Acumen qHTS Assay for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells: Sytravon. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2660, AID2666, AID2667, AID2668, AID2681, AID504465] ChEMBL. No reference
Potency (functional) = 31.6228 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] 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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