Detailed information for compound 578291

Basic information

Technical information
  • TDR Targets ID: 578291
  • Name: ethyl 5-amino-4-(methylamino)-2-methylsulfany l-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
  • MW: 281.334 | Formula: C11H15N5O2S
  • H donors: 3 H acceptors: 3 LogP: 2.25 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1[nH]c2c(c1N)c(NC)nc(n2)SC
  • InChi: 1S/C11H15N5O2S/c1-4-18-10(17)7-6(12)5-8(13-2)15-11(19-3)16-9(5)14-7/h4,12H2,1-3H3,(H2,13,14,15,16)
  • InChiKey: TXKCIIHZDFAGFZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-amino-4-(methylamino)-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid ethyl ester
  • ethyl 5-azanyl-4-(methylamino)-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
  • ethyl 5-amino-4-methylamino-2-methylsulfanyl-7H-pyrrolo[4,5-e]pyrimidine-6-carboxylate
  • 5-amino-4-methylamino-2-(methylthio)-7H-pyrrolo[4,5-e]pyrimidine-6-carboxylic acid ethyl ester
  • AIDS-152799
  • AIDS152799
  • Ethyl 5-amino-4-(methylamino)-2-(methylthio)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
  • NCI60_034929
  • NSC697791

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii enoyl-acyl carrier reductase ENR Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium knowlesi enoyl-acyl carrier reductase, putative Get druggable targets OG5_130466 All targets in OG5_130466
Neospora caninum enoyl-acyl carrier reductase, putative Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium falciparum enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium berghei enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium yoelii enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase Get druggable targets OG5_130466 All targets in OG5_130466
Chlamydia trachomatis enoyl-acyl-carrier protein reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium vivax enoyl-acyl carrier protein reductase Get druggable targets OG5_130466 All targets in OG5_130466
Trichomonas vaginalis hypothetical protein Get druggable targets OG5_130466 All targets in OG5_130466
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 mbt repeat family protein 0.0047 0.0447 0.1583
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0174 0.0174
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0223 0.3161 1
Brugia malayi RNA, U transporter 1 0.0092 0.1136 0.4018
Brugia malayi Pre-SET motif family protein 0.0202 0.2827 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0047 0.0447 0.0447
Schistosoma mansoni importin beta-1 0.0032 0.0224 0.0224
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0047 0.0447 0.0447
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0174 0.0174
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0024 0.0093 0.0331
Echinococcus multilocularis polycomb protein SCMH1 0.0057 0.0598 0.0598
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0585 0.2068
Echinococcus granulosus tar DNA binding protein 0.0071 0.0816 0.0816
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0157 0.0157
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0184 0.2559 0.2559
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0184 0.2559 0.2559
Echinococcus multilocularis importin subunit beta 1 0.0032 0.0224 0.0224
Echinococcus multilocularis microtubule associated protein 2 0.0669 1 1
Schistosoma mansoni sex comb on midleg homolog 0.0057 0.0598 0.0598
Schistosoma mansoni hypothetical protein 0.0344 0.5009 0.5009
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.013 0.0117
Plasmodium falciparum importin beta, putative 0.0032 0.0224 0.0426
Toxoplasma gondii HEAT repeat-containing protein 0.0032 0.0224 0.0426
Schistosoma mansoni sex comb on midleg homolog 0.0057 0.0598 0.0598
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0224 1
Brugia malayi Importin beta-1 subunit 0.0032 0.0224 0.0792
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0223 0.3161 0.5
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0816 0.0816
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0223 0.3161 0.5
Brugia malayi RNA binding protein 0.0071 0.0816 0.2886
Plasmodium vivax SET domain protein, putative 0.0029 0.0174 0.0262
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0174 0.0174
Trypanosoma brucei importin beta-1 subunit, putative 0.0032 0.0224 1
Echinococcus multilocularis tar DNA binding protein 0.0071 0.0816 0.0816
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0026 0.013 0.0117
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0223 0.3161 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0024 0.0093 0.0093
Loa Loa (eye worm) TAR-binding protein 0.0071 0.0816 0.1629
Leishmania major importin beta-1 subunit, putative 0.0026 0.013 1
Schistosoma mansoni hypothetical protein 0.0038 0.0314 0.0314
Loa Loa (eye worm) hypothetical protein 0.0029 0.0174 0.0347
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0585 0.1167
Brugia malayi Pre-SET motif family protein 0.0029 0.0174 0.0615
Echinococcus granulosus polycomb protein SCMH1 0.0057 0.0598 0.0598
Echinococcus granulosus importin subunit beta 1 0.0032 0.0224 0.0224
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0024 0.0093 0.0187
Brugia malayi TAR-binding protein 0.0071 0.0816 0.2886
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0585 0.2068
Echinococcus multilocularis snurportin 1 0.0344 0.5009 0.5009
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0024 0.0093 0.5
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0816 0.0816
Schistosoma mansoni ran 0.0024 0.0093 0.0093
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0816 0.0816
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0344 0.5009 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0585 0.1167
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0174 0.0174
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0174 0.0174
Loa Loa (eye worm) hypothetical protein 0.0032 0.0224 0.0447
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0024 0.0093 0.0093
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.0816 0.1629
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0174 0.0174
Schistosoma mansoni microtubule-associated protein tau 0.0669 1 1
Trichomonas vaginalis set domain proteins, putative 0.023 0.3255 1
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0314 0.1111
Plasmodium vivax importin-beta 2, putative 0.0032 0.0224 0.0426
Echinococcus granulosus snurportin 1 0.0344 0.5009 0.5009
Trichomonas vaginalis hypothetical protein 0.0223 0.3161 0.9703
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.0816 0.2886
Onchocerca volvulus 0.023 0.3255 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0223 0.3161 0.5
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.0447 0.0893
Loa Loa (eye worm) hypothetical protein 0.0047 0.0447 0.0893
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0223 0.3161 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0047 0.0447 0.0447
Schistosoma mansoni hypothetical protein 0.0231 0.3277 0.3277
Loa Loa (eye worm) RNA binding protein 0.0071 0.0816 0.1629
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0047 0.0447 0.0888
Loa Loa (eye worm) hypothetical protein 0.0038 0.0314 0.0627
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0174 0.0174
Trypanosoma cruzi importin beta-1 subunit, putative 0.0026 0.013 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0816 0.0816
Brugia malayi mbt repeat family protein 0.0047 0.0447 0.1583
Trichomonas vaginalis importin beta-1, putative 0.0026 0.013 0.0117
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.2827 0.5643
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0174 0.0262
Schistosoma mansoni ran 0.0024 0.0093 0.0093
Onchocerca volvulus 0.0057 0.0598 0.1377
Entamoeba histolytica hypothetical protein 0.0026 0.013 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0223 0.3161 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0816 0.0816
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0223 0.3161 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.519 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) 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:

Affected Entity Phenotypic quality Occurs in Occurs at Evidence Observed in Targets
catalytic activity (GO:0003824) decreased (PATO:0000468) in vitro (MI:0492) inferred from specific protein inhibition (ECO:0000020) Mycobacterium tuberculosis 6263  
Annotator: crowther@u.washington.edu Comment: 2007-12-06 References: 17034137 17227913
growth (GO:0040007) decreased (PATO:0000468) inferred from in vitro culture assay (ECO:0000182) Mycobacterium tuberculosis 6263  
Annotator: crowther@u.washington.edu Comment: 2007-12-06 References: 17034137

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

2 literature references were collected for this gene.

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