Detailed information for compound 1303518

Basic information

Technical information
  • TDR Targets ID: 1303518
  • Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl- N-(phenylmethyl)acetamide
  • MW: 355.391 | Formula: C18H21N5O3
  • H donors: 0 H acceptors: 4 LogP: 1.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)Cc1ccccc1
  • InChi: 1S/C18H21N5O3/c1-4-22(10-13-8-6-5-7-9-13)14(24)11-23-12-19-16-15(23)17(25)21(3)18(26)20(16)2/h5-9,12H,4,10-11H2,1-3H3
  • InChiKey: OBJVECFWCAOUQM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)-N-ethyl-N-(phenylmethyl)acetamide
  • 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)-N-ethyl-N-(phenylmethyl)acetamide
  • N-(benzyl)-2-(2,6-diketo-1,3-dimethyl-purin-7-yl)-N-ethyl-acetamide
  • 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)-N-ethyl-N-(phenylmethyl)ethanamide
  • STK082736
  • ZINC00970793
  • AG-690/13114060
  • Oprea1_172087
  • MLS000039131
  • SMR000035479
  • Oprea1_463270

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide 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
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.021 0.0736
Schistosoma mansoni tar DNA-binding protein 0.0066 0.084 0.2164
Plasmodium vivax kinesin-5 0.003 0.0039 0.0369
Loa Loa (eye worm) beta-lactamase 0.0037 0.021 0.0187
Loa Loa (eye worm) hypothetical protein 0.02 0.3827 0.3813
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0371 0.0513
Mycobacterium tuberculosis Conserved protein 0.0037 0.021 0.0227
Echinococcus multilocularis mothers against decapentaplegic 5 0.0033 0.0104 0.0118
Loa Loa (eye worm) glutathione reductase 0.0048 0.0448 0.0426
Echinococcus multilocularis smad 0.0033 0.0104 0.0118
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0122 0.2088 0.4334
Brugia malayi Latrophilin receptor protein 2 0.0063 0.0788 0.0766
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0371 0.0348
Trichomonas vaginalis esterase, putative 0.0037 0.021 0.0044
Onchocerca volvulus 0.0037 0.021 0.0417
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0191 0.3938
Echinococcus multilocularis tar DNA binding protein 0.0066 0.084 0.1203
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0033 0.0104 0.0118
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.021 0.0736
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0033 0.0104 0.0213
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.3865 0.385
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.021 0.0044
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.021 0.0227
Mycobacterium tuberculosis Conserved protein 0.0037 0.021 0.0227
Loa Loa (eye worm) hypothetical protein 0.0063 0.0788 0.0766
Schistosoma mansoni smad1 5 8 and 0.0033 0.0104 0.0213
Plasmodium falciparum thioredoxin reductase 0.0048 0.0448 1
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.021 0.0227
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0191 0.028
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0063 0.0788 0.1157
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0371 0.0922
Loa Loa (eye worm) pigment dispersing factor receptor c 0.02 0.3827 0.3813
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.021 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0371 0.0546
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.021 0.0044
Mycobacterium leprae conserved hypothetical protein 0.0037 0.021 0.0524
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.021 0.0187
Brugia malayi Calcitonin receptor-like protein seb-1 0.02 0.3827 0.3813
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0122 0.2088 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.021 0.0227
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.011 0.1816 0.374
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.011 0.1816 0.374
Loa Loa (eye worm) kinesin-like protein KLP2 0.003 0.0039 0.0016
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.021 0.0227
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.021 0.0227
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0063 0.0788 0.1157
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.021 0.0494
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.02 0.3827 0.3813
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.0448 0.0749
Schistosoma mansoni kinesin eg-5 0.003 0.0039 0.0042
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0063 0.0788 0.1126
Echinococcus granulosus smad 0.0033 0.0104 0.0153
Toxoplasma gondii thioredoxin reductase 0.0048 0.0448 1
Brugia malayi beta-lactamase family protein 0.0037 0.021 0.0187
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0191 0.0247
Brugia malayi Inositol-1 0.0036 0.0191 0.0168
Loa Loa (eye worm) hypothetical protein 0.0037 0.021 0.0187
Plasmodium falciparum glutathione reductase 0.0048 0.0448 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.084 0.2164
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0024 0.0035
Schistosoma mansoni smad1 5 8 and 0.0033 0.0104 0.0213
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.021 1
Brugia malayi MH2 domain containing protein 0.0033 0.0104 0.0081
Mycobacterium ulcerans lipase LipD 0.0037 0.021 1
Echinococcus granulosus Smad4 0.0033 0.0104 0.0153
Mycobacterium ulcerans hypothetical protein 0.0037 0.021 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0371 0.0513
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0191 0.5
Schistosoma mansoni tar DNA-binding protein 0.0066 0.084 0.2164
Brugia malayi Thioredoxin reductase 0.0048 0.0448 0.0426
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.0448 0.0626
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0063 0.0788 0.0766
Loa Loa (eye worm) latrophilin receptor protein 2 0.0063 0.0788 0.0766
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0191 1
Onchocerca volvulus 0.0037 0.021 0.0417
Echinococcus granulosus TGF beta signal transducer SmadC 0.0033 0.0104 0.0153
Mycobacterium tuberculosis Putative ferredoxin reductase 0.011 0.1816 0.374
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0371 0.0546
Schistosoma mansoni hypothetical protein 0.0063 0.0788 0.2026
Schistosoma mansoni inositol monophosphatase 0.0036 0.0191 0.0444
Loa Loa (eye worm) hypothetical protein 0.0037 0.021 0.0187
Trichomonas vaginalis set domain proteins, putative 0.023 0.4484 1
Schistosoma mansoni hypothetical protein 0.0171 0.3182 0.8377
Mycobacterium leprae Probable lipase LipE 0.0037 0.021 0.0524
Echinococcus multilocularis GPCR, family 2 0.0063 0.0788 0.1126
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0467 0.1176
Schistosoma mansoni hypothetical protein 0.0063 0.0788 0.2026
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.0448 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.021 0.0187
Schistosoma mansoni inositol monophosphatase 0.0036 0.0191 0.0444
Echinococcus granulosus mothers against decapentaplegic 5 0.0033 0.0104 0.0153
Onchocerca volvulus 0.023 0.4484 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.021 0.0187
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.021 0.0044
Loa Loa (eye worm) inositol-1 0.0036 0.0191 0.0168
Loa Loa (eye worm) hypothetical protein 0.0137 0.242 0.2402
Schistosoma mansoni hypothetical protein 0.0137 0.242 0.6358
Schistosoma mansoni tar DNA-binding protein 0.0066 0.084 0.2164
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.084 0.0818
Trypanosoma brucei trypanothione reductase 0.0048 0.0448 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0033 0.0104 0.0081
Loa Loa (eye worm) transcription factor SMAD2 0.0478 1 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0063 0.0788 0.1126
Loa Loa (eye worm) TAR-binding protein 0.0066 0.084 0.0818
Giardia lamblia Kinesin-5 0.003 0.0039 0.5
Schistosoma mansoni smad1 5 8 and 0.0033 0.0104 0.0213
Echinococcus multilocularis geminin 0.0171 0.3182 0.4657
Brugia malayi latrophilin 2 splice variant baaae 0.0137 0.242 0.2402
Leishmania major trypanothione reductase 0.0048 0.0448 1
Loa Loa (eye worm) RNA binding protein 0.0066 0.084 0.0818
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.0448 0.0659
Brugia malayi glutathione reductase 0.0048 0.0448 0.0426
Brugia malayi beta-lactamase family protein 0.0037 0.021 0.0187
Brugia malayi RNA binding protein 0.0066 0.084 0.0818
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0371 0.0348
Mycobacterium tuberculosis Probable dehydrogenase 0.011 0.1816 0.374
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.021 0.0227
Mycobacterium tuberculosis Conserved protein 0.0037 0.021 0.0227
Mycobacterium tuberculosis Probable reductase 0.011 0.1816 0.374
Brugia malayi beta-lactamase 0.0037 0.021 0.0187
Plasmodium vivax hypothetical protein, conserved 0.0037 0.021 0.4384
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.021 0.0227
Loa Loa (eye worm) hypothetical protein 0.0037 0.021 0.0187
Loa Loa (eye worm) MH1 domain-containing protein 0.0033 0.0104 0.0081
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.0448 0.0426
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.0448 1
Brugia malayi MH1 domain containing protein 0.0033 0.0104 0.0081
Schistosoma mansoni hypothetical protein 0.0199 0.3794 1
Echinococcus multilocularis kinesin family 1 0.0228 0.4452 0.6531
Toxoplasma gondii ABC1 family protein 0.0037 0.021 0.4384
Leishmania major hypothetical protein, conserved 0.0037 0.021 0.0736
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.021 0.0044
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.021 0.0736
Schistosoma mansoni smad 0.0033 0.0104 0.0213
Echinococcus multilocularis tumor protein p63 0.0334 0.6805 1
Echinococcus multilocularis Smad4 0.0033 0.0104 0.0118
Onchocerca volvulus 0.0049 0.0467 0.0994
Echinococcus granulosus kinesin family 1 0.0228 0.4452 0.6543
Loa Loa (eye worm) MH2 domain-containing protein 0.0478 1 1
Brugia malayi TAR-binding protein 0.0066 0.084 0.0818
Echinococcus granulosus tumor protein p63 0.0334 0.6805 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0122 0.2088 0.4334
Echinococcus granulosus tar DNA binding protein 0.0066 0.084 0.1234
Onchocerca volvulus 0.0037 0.021 0.0417
Toxoplasma gondii kinesin motor domain-containing protein 0.003 0.0039 0.0369
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.011 0.1816 0.374
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0371 0.0922
Schistosoma mansoni hypothetical protein 0.0063 0.0788 0.2026
Schistosoma mansoni Smad4 0.0033 0.0104 0.0213
Loa Loa (eye worm) hypothetical protein 0.0037 0.021 0.0187
Loa Loa (eye worm) hypothetical protein 0.0049 0.0467 0.0445
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0371 0.0922
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0239 0.4679 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.084 0.2164
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.084 0.0818
Echinococcus granulosus geminin 0.0171 0.3182 0.4675
Brugia malayi Smad1 0.0033 0.0104 0.0081
Brugia malayi Pre-SET motif family protein 0.0202 0.3865 0.385
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.011 0.1816 0.8629
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.021 0.0308
Plasmodium vivax glutathione reductase, putative 0.0048 0.0448 1
Echinococcus granulosus GPCR family 2 0.0063 0.0788 0.1157
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.021 0.0044
Mycobacterium ulcerans beta-lactamase 0.0037 0.021 1
Loa Loa (eye worm) Smad1 0.0033 0.0104 0.0081
Schistosoma mansoni hypothetical protein 0.0171 0.3182 0.8377
Brugia malayi Kinesin motor domain containing protein 0.003 0.0039 0.0016
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.021 0.0275
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.021 0.0494
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.021 0.0187
Mycobacterium tuberculosis Probable oxidoreductase 0.0122 0.2088 0.4334
Schistosoma mansoni hypothetical protein 0.0063 0.0788 0.2026
Brugia malayi MH2 domain containing protein 0.0033 0.0104 0.0081
Brugia malayi MH1 domain containing protein 0.0033 0.0104 0.0081

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.122 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 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

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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