Detailed information for compound 309538

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 319.309 | Formula: C16H17NO6
  • H donors: 2 H acceptors: 4 LogP: 0.7 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cccc(c1)NC(=O)C1[C@H]2CC[C@@H](C1C(=O)O)O2
  • InChi: 1S/C16H17NO6/c1-22-16(21)8-3-2-4-9(7-8)17-14(18)12-10-5-6-11(23-10)13(12)15(19)20/h2-4,7,10-13H,5-6H2,1H3,(H,17,18)(H,19,20)/t10-,11+,12?,13?/m1/s1
  • InChiKey: QQYOGYLHZFMAPH-IALDZJHCSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein phosphatase, Mg2+/Mn2+ dependent, 1B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus protein phosphatase 2c Get druggable targets OG5_126741 All targets in OG5_126741
Trichomonas vaginalis protein phosphatase type 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Schistosoma mansoni protein phosphatase 2c gamma Get druggable targets OG5_126741 All targets in OG5_126741
Plasmodium yoelii Protein phosphatase 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Leishmania braziliensis protein phosphatase 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Giardia lamblia Ser/Thr phosphatase 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Schistosoma mansoni protein phosphatase 2C Get druggable targets OG5_126741 All targets in OG5_126741
Echinococcus granulosus protein phosphatase 1b Get druggable targets OG5_126741 All targets in OG5_126741
Entamoeba histolytica protein phosphatase, putative Get druggable targets OG5_126741 All targets in OG5_126741
Neospora caninum hypothetical protein Get druggable targets OG5_126741 All targets in OG5_126741
Echinococcus granulosus protein phosphatase 2c Get druggable targets OG5_126741 All targets in OG5_126741
Schistosoma mansoni protein phosphatase 2C Get druggable targets OG5_126741 All targets in OG5_126741
Plasmodium vivax protein phosphatase PPM2, putative Get druggable targets OG5_126741 All targets in OG5_126741
Plasmodium falciparum protein phosphatase PPM2 Get druggable targets OG5_126741 All targets in OG5_126741
Toxoplasma gondii protein phosphatase 2C domain-containing protein Get druggable targets OG5_126741 All targets in OG5_126741
Trypanosoma cruzi protein phosphatase 2C-like, putative Get druggable targets OG5_126741 All targets in OG5_126741
Plasmodium knowlesi protein phosphatase PPM2, putative Get druggable targets OG5_126741 All targets in OG5_126741
Neospora caninum hypothetical protein Get druggable targets OG5_126741 All targets in OG5_126741
Trypanosoma congolense protein phosphatase 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Leishmania infantum protein phosphatase 2C-like protein Get druggable targets OG5_126741 All targets in OG5_126741
Brugia malayi Protein phosphatase 2C containing protein Get druggable targets OG5_126741 All targets in OG5_126741
Leishmania braziliensis protein phosphatase 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Brugia malayi Protein phosphatase 2C containing protein Get druggable targets OG5_126741 All targets in OG5_126741
Candida albicans type 2C protein phosphatase similar to S. cerevisiae PTC2 (YER089C) involved in G1/S cell cycle transition Get druggable targets OG5_126741 All targets in OG5_126741
Cryptosporidium parvum PP2C like protein phosphatase Get druggable targets OG5_126741 All targets in OG5_126741
Babesia bovis protein phosphatase 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Leishmania major protein phosphatase 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Echinococcus multilocularis protein phosphatase 2C Get druggable targets OG5_126741 All targets in OG5_126741
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126741 All targets in OG5_126741
Leishmania donovani protein phosphatase 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Trypanosoma brucei protein phosphatase 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Loa Loa (eye worm) protein phosphatase 2C containing protein Get druggable targets OG5_126741 All targets in OG5_126741
Leishmania mexicana protein phosphatase 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Brugia malayi probable protein phosphatase 2C Get druggable targets OG5_126741 All targets in OG5_126741
Cryptosporidium hominis Ppm1g-prov protein Get druggable targets OG5_126741 All targets in OG5_126741
Schistosoma japonicum ko:K01090 protein phosphatase [EC3.1.3.16], putative Get druggable targets OG5_126741 All targets in OG5_126741
Plasmodium berghei protein phosphatase PPM2 Get druggable targets OG5_126741 All targets in OG5_126741
Trypanosoma brucei protein phosphatase 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Leishmania donovani protein phosphatase 2C-like protein Get druggable targets OG5_126741 All targets in OG5_126741
Echinococcus multilocularis protein phosphatase 2C Get druggable targets OG5_126741 All targets in OG5_126741
Trypanosoma brucei gambiense protein phosphatase 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Leishmania infantum protein phosphatase 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Schistosoma japonicum ko:K01090 protein phosphatase [EC3.1.3.16], putative Get druggable targets OG5_126741 All targets in OG5_126741
Echinococcus multilocularis protein phosphatase 1b Get druggable targets OG5_126741 All targets in OG5_126741
Giardia lamblia Phosphatase Get druggable targets OG5_126741 All targets in OG5_126741
Theileria parva protein phosphatase 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Trypanosoma brucei gambiense protein phosphatase 2C-like, putative,protein phosphatase 2C homolog 2 Get druggable targets OG5_126741 All targets in OG5_126741
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126741 All targets in OG5_126741
Leishmania major protein phosphatase 2C-like protein Get druggable targets OG5_126741 All targets in OG5_126741
Onchocerca volvulus Putative protein phosphatase 2C Get druggable targets OG5_126741 All targets in OG5_126741
Toxoplasma gondii protein phosphatase 2C domain-containing protein Get druggable targets OG5_126741 All targets in OG5_126741
Trypanosoma cruzi protein phosphatase 2C, putative Get druggable targets OG5_126741 All targets in OG5_126741
Schistosoma japonicum ko:K04461 protein phosphatase 1B (formerly 2C), putative Get druggable targets OG5_126741 All targets in OG5_126741
Leishmania braziliensis protein phosphatase 2C-like protein Get druggable targets OG5_126741 All targets in OG5_126741
Candida albicans type 2C protein phosphatase similar to S. cerevisiae PTC2 (YER089C) involved in G1/S cell cycle transition Get druggable targets OG5_126741 All targets in OG5_126741
Leishmania mexicana protein phosphatase 2C-like protein Get druggable targets OG5_126741 All targets in OG5_126741
Trypanosoma congolense protein phosphatase 2C-like, putative Get druggable targets OG5_126741 All targets in OG5_126741
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei protein phosphatase 2C, putative protein phosphatase, Mg2+/Mn2+ dependent, 1B 380 aa 322 aa 33.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus purine nucleoside phosphorylase 0.1531 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.1531 1 1
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0317 0.1591 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1531 1 1
Brugia malayi uridine phosphorylase family protein 0.0317 0.1591 0.1517
Echinococcus multilocularis uridine phosphorylase 1 0.0317 0.1591 0.1591
Echinococcus granulosus purine nucleoside phosphorylase 0.1531 1 1
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.1531 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0317 0.1591 0.1591
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0317 0.1591 0.5
Treponema pallidum pfs protein (pfs) 0.0317 0.1591 0.5
Echinococcus granulosus uridine phosphorylase 1 0.0317 0.1591 0.1591
Echinococcus multilocularis purine nucleoside phosphorylase 0.1531 1 1
Echinococcus granulosus methylthioadenosine phosphorylase 0.0317 0.1591 0.1591
Echinococcus granulosus purine nucleoside phosphorylase 0.1531 1 1
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0317 0.1591 0.5
Brugia malayi MTAP 0.0317 0.1591 0.1517
Echinococcus multilocularis purine nucleoside phosphorylase 0.1531 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1214 0.7804 0.7804
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0317 0.1591 0.5
Chlamydia trachomatis AMP nucleosidase 0.0317 0.1591 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1531 1 1
Entamoeba histolytica hypothetical protein 0.0317 0.1591 0.5
Schistosoma mansoni uridine phosphorylase 0.0317 0.1591 0.1591
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.1531 1 1
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0317 0.1591 0.1948
Treponema pallidum uridine phosphorylase (udp) 0.0317 0.1591 0.5
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.1531 1 0.5
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.1531 1 1
Trypanosoma brucei uridine phosphorylase 0.0317 0.1591 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1531 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1214 0.7804 0.7804
Schistosoma mansoni uridine phosphorylase 0.0317 0.1591 0.1591
Echinococcus multilocularis purine nucleoside phosphorylase 0.1531 1 1
Mycobacterium ulcerans purine nucleoside phosphorylase 0.1531 1 1
Plasmodium falciparum purine nucleoside phosphorylase 0.0317 0.1591 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.1531 1 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0317 0.1591 0.5
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.1214 0.7804 0.7804
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0317 0.1591 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.1531 1 1
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0317 0.1591 0.1591
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0317 0.1591 0.5
Echinococcus granulosus protein phosphatase 1b 0.01 0.0088 0.0088
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0317 0.1591 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0317 0.1591 0.5
Schistosoma mansoni protein phosphatase 2C 0.01 0.0088 0.0088
Leishmania major methylthioadenosine phosphorylase, putative 0.0317 0.1591 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.1531 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1531 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0317 0.1591 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.1531 1 1
Toxoplasma gondii phosphorylase family protein 0.0317 0.1591 0.5
Leishmania major nucleoside phosphorylase-like protein 0.0317 0.1591 0.5
Echinococcus multilocularis protein phosphatase 1b 0.01 0.0088 0.0088
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0317 0.1591 0.5
Toxoplasma gondii phosphorylase family protein 0.0317 0.1591 0.5
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.1531 1 1
Loa Loa (eye worm) hypothetical protein 0.1214 0.7804 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0317 0.1591 0.1591
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0317 0.1591 0.5
Toxoplasma gondii Purine nucleoside phosphorylase 0.0317 0.1591 0.5
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0317 0.1591 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0317 0.1591 0.1591
Loa Loa (eye worm) uridine phosphorylase 0.0317 0.1591 0.1948
Echinococcus granulosus purine nucleoside phosphorylase 0.1531 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0317 0.1591 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) = 90 uM 50% growth inhibition of A2780 (Human ovarian carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) = 90 uM 50% growth inhibition of A2780 (Human ovarian carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of G401 (human kidney carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of HT-29 (human colorectal carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of H460 (human lung carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of L1210 (murine leukemia) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of G401 (human kidney carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of HT-29 (human colorectal carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of H460 (human lung carcinoma) cell line compared with untreated control cells ChEMBL. 15050639
GI50 (functional) > 100 uM 50% growth inhibition of L1210 (murine leukemia) cell line compared with untreated control cells ChEMBL. 15050639
IC50 (binding) = 7.7 uM Inhibitory activity against protein phosphatase 2A from human red blood cells ChEMBL. 15050639
IC50 (binding) = 16 uM Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle ChEMBL. 15050639
IC50 (binding) = 16 uM Inhibitory activity against protein phosphatase-1 from rabbit skeletal muscle ChEMBL. 15050639

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

1 literature reference was collected for this gene.

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