Detailed information for compound 1063365

Basic information

Technical information
  • TDR Targets ID: 1063365
  • Name: 4-amino-N'-[1-(3,4-dimethoxyphenyl)-2-oxo-2-( oxolan-2-ylmethylamino)ethyl]-N'-(furan-2-ylm ethyl)-1,2-thiazole-3,5-dicarboxamide
  • MW: 543.592 | Formula: C25H29N5O7S
  • H donors: 3 H acceptors: 4 LogP: 1.84 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1OC)C(N(C(=O)c1snc(c1N)C(=O)N)Cc1ccco1)C(=O)NCC1CCCO1
  • InChi: 1S/C25H29N5O7S/c1-34-17-8-7-14(11-18(17)35-2)21(24(32)28-12-15-5-3-9-36-15)30(13-16-6-4-10-37-16)25(33)22-19(26)20(23(27)31)29-38-22/h4,6-8,10-11,15,21H,3,5,9,12-13,26H2,1-2H3,(H2,27,31)(H,28,32)
  • InChiKey: RRVONYLMXOLTDR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-amino-N'-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(tetrahydrofuran-2-ylmethylamino)ethyl]-N'-(2-furylmethyl)isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[1-(3,4-dimethoxyphenyl)-2-oxo-2-(2-tetrahydrofuranylmethylamino)ethyl]-N'-(2-furylmethyl)isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[1-(3,4-dimethoxyphenyl)-2-keto-2-(tetrahydrofurfurylamino)ethyl]-N'-(2-furylmethyl)isothiazole-3,5-dicarboxamide
  • Oprea1_622393
  • ASN 04365204
  • Oprea1_458786

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
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 guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
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
Loa Loa (eye worm) hypothetical protein 0.0045 0.2138 0.2091
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.2192 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.2192 1
Leishmania major hypothetical protein, conserved 0.0026 0.0682 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.15 0.1449
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2919 0.2876
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2919 0.3026
Brugia malayi Bromodomain containing protein 0.008 0.4753 0.4753
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0682 0.2444
Loa Loa (eye worm) hypothetical protein 0.0026 0.0682 0.0626
Loa Loa (eye worm) hypothetical protein 0.0039 0.1686 0.1637
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0193 0.0135
Echinococcus multilocularis zinc finger protein 0.0023 0.0523 0.0466
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.174 1
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0333 0.0275
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0193 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0193 0.0193
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2919 0.2876
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0682 0.2444
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2919 0.2876
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0682 1
Echinococcus granulosus zinc finger protein 0.0023 0.0523 0.0491
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.2192 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0682 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.2284 0.2238
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0377 0.032
Loa Loa (eye worm) acetyltransferase 0.0149 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.3585 0.3547
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0682 0.3158
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0193 0.0142
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0149 1 1
Schistosoma mansoni ap endonuclease 0.0019 0.0193 0.0135
Brugia malayi hypothetical protein 0.0026 0.0682 0.0682
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0193 0.0135
Schistosoma mansoni bromodomain containing protein 0.0068 0.3858 0.3822
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.2192 0.2256
Brugia malayi Bromodomain containing protein 0.0042 0.1952 0.1952
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2919 0.2876
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.174 1
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0682 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.2192 1
Schistosoma mansoni ap endonuclease 0.0019 0.0193 0.0135
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0682 0.3158
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.2192 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0479 0.0421
Echinococcus granulosus histone acetyltransferase KAT2B 0.0143 0.9509 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2919 0.2876
Schistosoma mansoni zinc finger protein 0.0023 0.0523 0.0466
Loa Loa (eye worm) hypothetical protein 0.0072 0.4155 0.412
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0193 0.5
Schistosoma mansoni hypothetical protein 0.0021 0.0333 0.0275
Brugia malayi PHD-finger family protein 0.0029 0.093 0.093
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0193 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0149 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2919 0.2919
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2919 0.2876
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0479 0.0421
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.3585 0.3731
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0479 0.0443
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.174 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.15 0.1525
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0193 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2919 0.3026

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 141.2538 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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