Detailed information for compound 405329

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1292.71 | Formula: C64H113N11O14S
  • H donors: 5 H acceptors: 13 LogP: 7.55 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 3
  • SMILES: CSCOC(=O)/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C
  • InChi: 1S/C64H113N11O14S/c1-25-44-60(84)69(17)33-49(76)70(18)45(29-35(2)3)57(81)68-51(39(10)11)63(87)71(19)46(30-36(4)5)56(80)65-42(15)55(79)66-43(16)59(83)72(20)47(31-37(6)7)61(85)73(21)48(32-38(8)9)62(86)74(22)52(40(12)13)64(88)75(23)53(58(82)67-44)54(78)41(14)27-26-28-50(77)89-34-90-24/h26,28,35-48,51-54,78H,25,27,29-34H2,1-24H3,(H,65,80)(H,66,79)(H,67,82)(H,68,81)/b28-26+/t41-,42-,43+,44-,45+,46-,47+,48+,51+,52-,53+,54-/m1/s1
  • InChiKey: GXTOWQBJSRKFNT-PBNFGYOVSA-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 3, catalytic subunit, alpha isozyme Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127131 All targets in OG5_127131
Entamoeba histolytica calcineurin catalytic subunit A, putative Get druggable targets OG5_127131 All targets in OG5_127131
Plasmodium vivax serine/threonine protein phosphatase 2B catalytic subunit A, putative Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania braziliensis serine/threonine protein phosphatase 2B catalytic subunit A2, putative Get druggable targets OG5_127131 All targets in OG5_127131
Echinococcus granulosus serine:threonine protein phosphatase 2B Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania mexicana serine/threonine protein phosphatase 2B catalytic subunit A2, putative Get druggable targets OG5_127131 All targets in OG5_127131
Schistosoma japonicum Serine/threonine-protein phosphatase 2B catalytic subunit 3, putative Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma cruzi serine/threonine protein phosphatase 2B catalytic subunit A2, putative Get druggable targets OG5_127131 All targets in OG5_127131
Plasmodium yoelii protein phosphatase 2B-related Get druggable targets OG5_127131 All targets in OG5_127131
Entamoeba histolytica calcineurin catalytic subunit A, putative Get druggable targets OG5_127131 All targets in OG5_127131
Plasmodium falciparum serine/threonine protein phosphatase 2B catalytic subunit A Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania infantum serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Schistosoma mansoni protein phosphatase-2b Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania donovani serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma brucei protein phosphatase 2B, putative Get druggable targets OG5_127131 All targets in OG5_127131
Neospora caninum serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Entamoeba histolytica calcineurin catalytic subunit A, putative Get druggable targets OG5_127131 All targets in OG5_127131
Entamoeba histolytica Ser/Thr protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma cruzi serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania major serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Schistosoma japonicum ko:K04348 protein phosphatase 3, catalytic subunit, putative Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania donovani serine/threonine protein phosphatase 2B catalytic subunit A2, putative Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma cruzi serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Cryptosporidium parvum protein phosphatase 2B catalytic subunit, calcineurin like phosphatse superfamily Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma congolense protein phosphatase 2B, putative Get druggable targets OG5_127131 All targets in OG5_127131
Schistosoma japonicum Serine/threonine-protein phosphatase 2B catalytic subunit beta isoform, putative Get druggable targets OG5_127131 All targets in OG5_127131
Schistosoma japonicum Serine/threonine-protein phosphatase 2B catalytic subunit beta isoform, putative Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania mexicana serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Schistosoma japonicum expressed protein Get druggable targets OG5_127131 All targets in OG5_127131
Candida albicans similar to calcineurin-like protein serine/threonine protein phosphatase Get druggable targets OG5_127131 All targets in OG5_127131
Toxoplasma gondii protein phosphatase 2B catalytic subunit, calcineurin family phosphatse superfamily protein Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania infantum serine/threonine protein phosphatase 2B catalytic subunit A2, putative Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania major serine/threonine protein phosphatase 2B catalytic subunit A2, putative Get druggable targets OG5_127131 All targets in OG5_127131
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127131 All targets in OG5_127131
Trypanosoma brucei gambiense serine/threonine protein phosphatase 2B catalytic subunit A2, putative Get druggable targets OG5_127131 All targets in OG5_127131
Schistosoma japonicum Serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform, putative Get druggable targets OG5_127131 All targets in OG5_127131
Brugia malayi Serine/threonine protein phosphatase 2B catalytic subunit 2 Get druggable targets OG5_127131 All targets in OG5_127131
Plasmodium knowlesi serine/threonine protein phosphatase 2B catalytic subunit A, putative Get druggable targets OG5_127131 All targets in OG5_127131
Candida albicans potential calcineurin-like protein serine/threonine protein phosphatase Get druggable targets OG5_127131 All targets in OG5_127131
Echinococcus multilocularis serine:threonine protein phosphatase 2B Get druggable targets OG5_127131 All targets in OG5_127131
Echinococcus granulosus serine:threonine protein phosphatase 2B Get druggable targets OG5_127131 All targets in OG5_127131
Cryptosporidium hominis protein phosphatase 2b Get druggable targets OG5_127131 All targets in OG5_127131
Leishmania braziliensis serine/threonine protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Schistosoma mansoni protein phosphatase-2b Get druggable targets OG5_127131 All targets in OG5_127131
Plasmodium berghei serine/threonine protein phosphatase 2B catalytic subunit A Get druggable targets OG5_127131 All targets in OG5_127131
Echinococcus multilocularis serine:threonine protein phosphatase 2B Get druggable targets OG5_127131 All targets in OG5_127131
Entamoeba histolytica Ser/Thr protein phosphatase, putative Get druggable targets OG5_127131 All targets in OG5_127131
Entamoeba histolytica calcineurin catalytic subunit A, putative Get druggable targets OG5_127131 All targets in OG5_127131
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
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0051 1 0.5
Echinococcus multilocularis serine:threonine protein phosphatase 2B 0.0051 1 0.5
Schistosoma mansoni protein phosphatase-2b 0.0051 1 0.5
Plasmodium falciparum serine/threonine protein phosphatase 2B catalytic subunit A 0.0051 1 0.5
Schistosoma mansoni protein phosphatase-2b 0.0051 1 0.5
Leishmania major serine/threonine protein phosphatase 2B catalytic subunit A2, putative 0.0051 1 0.5
Echinococcus granulosus serine:threonine protein phosphatase 2B 0.0051 1 0.5
Toxoplasma gondii protein phosphatase 2B catalytic subunit, calcineurin family phosphatse superfamily protein 0.0051 1 0.5
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0051 1 0.5
Trypanosoma cruzi serine/threonine protein phosphatase 2B catalytic subunit A2, putative 0.0051 1 0.5
Entamoeba histolytica Ser/Thr protein phosphatase, putative 0.0051 1 0.5
Trypanosoma cruzi serine/threonine protein phosphatase, putative 0.0051 1 0.5
Trypanosoma cruzi serine/threonine protein phosphatase, putative 0.0051 1 0.5
Leishmania major serine/threonine protein phosphatase, putative 0.0051 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 1 1
Trypanosoma brucei protein phosphatase 2B, putative 0.0051 1 0.5
Echinococcus multilocularis serine:threonine protein phosphatase 2B 0.0051 1 0.5
Plasmodium vivax serine/threonine protein phosphatase 2B catalytic subunit A, putative 0.0051 1 0.5
Echinococcus granulosus serine:threonine protein phosphatase 2B 0.0051 1 0.5
Entamoeba histolytica Ser/Thr protein phosphatase, putative 0.0051 1 0.5
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0051 1 0.5
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0051 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 348 nM Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (morn) ChEMBL. 12593646
IC50 (binding) = 348 nM Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (morn) ChEMBL. 12593646
IC50 (binding) = 2147 nM Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (MTM) ChEMBL. 12593646
IC50 (binding) = 2147 nM Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay (MTM) ChEMBL. 12593646

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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