Detailed information for compound 1246099

Basic information

Technical information
  • TDR Targets ID: 1246099
  • Name: methyl 5-[(4-amino-5-propyl-1,2,4-triazol-3-y l)sulfanylmethyl]furan-2-carboxylate
  • MW: 296.345 | Formula: C12H16N4O3S
  • H donors: 1 H acceptors: 3 LogP: 1.99 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCc1nnc(n1N)SCc1ccc(o1)C(=O)OC
  • InChi: 1S/C12H16N4O3S/c1-3-4-10-14-15-12(16(10)13)20-7-8-5-6-9(19-8)11(17)18-2/h5-6H,3-4,7,13H2,1-2H3
  • InChiKey: YJWWSBGJWJNWKU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[[(4-amino-5-propyl-1,2,4-triazol-3-yl)thio]methyl]-2-furancarboxylic acid methyl ester
  • 5-[[(4-amino-5-propyl-1,2,4-triazol-3-yl)thio]methyl]furan-2-carboxylic acid methyl ester
  • methyl 5-{[(4-amino-5-propyl-4H-1,2,4-triazol-3-yl)thio]methyl}-2-furoate
  • ZINC00472300
  • MLS000254525
  • SMR000074028

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Bromodomain containing protein 0.0087 0.3163 0.2948
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.007 0.229 0.2815
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.2274 0.5613
Entamoeba histolytica serine/threonine protein kinase, putative 0.0106 0.4051 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0106 0.4051 0.4015
Trypanosoma cruzi polo-like protein kinase, putative 0.0106 0.4051 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.1073 0.1018
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0106 0.4051 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1586 0.1535
Schistosoma mansoni hypothetical protein 0.0024 0.006 0.0149
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1586 0.1322
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.4051 1
Echinococcus granulosus transcription factor Dp 1 0.0046 0.1141 0.1403
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0169 0.0208
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1586 0.3916
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0169 0.0418
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0106 0.4051 0.4979
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.2274 0.2795
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.007 0.229 0.2815
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0747 0.0457
Schistosoma mansoni kinase 0.0054 0.1509 0.3726
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1586 0.195
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1586 0.3916
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.4051 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.2919 0.2876
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0169 0.0208
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.2785 0.3423
Onchocerca volvulus Serine\/threonine kinase homolog 0.0106 0.4051 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1586 0.195
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.2045 0.1997
Giardia lamblia Kinase, PLK 0.0106 0.4051 0.5
Schistosoma mansoni bromodomain containing protein 0.0074 0.2494 0.6157
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.0933 0.1147
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.2274 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1586 0.195
Loa Loa (eye worm) hypothetical protein 0.0047 0.1208 0.1154
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0189 0.8136 1
Loa Loa (eye worm) hypothetical protein 0.0227 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.4051 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0106 0.4051 0.3864
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1586 0.3916
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.2274 0.2795
Brugia malayi Bromodomain containing protein 0.0045 0.1068 0.0788
Loa Loa (eye worm) hypothetical protein 0.0038 0.0747 0.0691
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.161 0.1559
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.2274 0.2031
Schistosoma mansoni serine/threonine protein kinase 0.0106 0.4051 1
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.4051 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.2785 0.2741
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.2785 0.6874
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.2274 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.4051 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.161 0.1347
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.4051 1
Loa Loa (eye worm) hypothetical protein 0.005 0.1317 0.1264
Trypanosoma cruzi polo-like protein kinase, putative 0.0106 0.4051 1
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.1141 0.1403
Schistosoma mansoni hypothetical protein 0.0038 0.0747 0.1845
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0106 0.4051 0.4979
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.2785 0.2558
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.2274 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.4051 1
Trypanosoma brucei polo-like protein kinase 0.0106 0.4051 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1586 0.195
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.2785 0.3423
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.0933 0.1147
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0189 0.8136 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.2785 0.2875

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1475 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) 14.1254 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (binding) 158.4893 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) 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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