Detailed information for compound 1175893

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.453 | Formula: C22H27NO6
  • H donors: 2 H acceptors: 4 LogP: 2.93 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
  • InChi: 1S/C22H27NO6/c1-3-15-10-20(25)29-21-13(2)18(9-8-17(15)21)28-12-19(24)23-11-14-4-6-16(7-5-14)22(26)27/h8-10,14,16H,3-7,11-12H2,1-2H3,(H,23,24)(H,26,27)/t14-,16-
  • InChiKey: UVQROKPDAKXSPK-KOMQPUFPSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0069 0.3113 0.2798
Trichomonas vaginalis DNA helicase recq1, putative 0.0023 0.061 0.5
Brugia malayi Bromodomain containing protein 0.0044 0.177 0.3349
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0023 0.061 0.0181
Echinococcus granulosus bloom syndrome protein 0.0023 0.061 0.0181
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0023 0.061 0.1603
Entamoeba histolytica recQ family helicase, putative 0.0023 0.061 1
Trichomonas vaginalis DNA helicase recq, putative 0.0023 0.061 0.5
Trypanosoma cruzi ISWI complex protein 0.0018 0.0326 0.5348
Giardia lamblia Sgs1 DNA helicase, putative 0.0023 0.061 0.5
Echinococcus granulosus zinc finger protein 0.0023 0.0595 0.0166
Brugia malayi Bromodomain containing protein 0.0087 0.4073 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.1923 0.5054
Schistosoma mansoni bromodomain containing protein 0.0073 0.3337 0.3337
Loa Loa (eye worm) hypothetical protein 0.002 0.0436 0.1147
Trypanosoma cruzi ISWI complex protein 0.0018 0.0326 0.5348
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0436 0.0436
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0023 0.061 1
Echinococcus multilocularis geminin 0.0197 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.00000000051285 0.0000000013481
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.1621 0.1239
Brugia malayi PHD-finger family protein 0.0029 0.0929 0.0923
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0436 0.0436
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0069 0.3113 0.2798
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.002 0.0436 0.0436
Echinococcus multilocularis bloom syndrome protein 0.0023 0.061 0.0181
Loa Loa (eye worm) hypothetical protein 0.0023 0.061 0.1603
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0781 0.036
Echinococcus multilocularis zinc finger protein 0.0023 0.0595 0.0166
Schistosoma mansoni hypothetical protein 0.0024 0.0661 0.0661
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0023 0.061 0.0181
Schistosoma mansoni DNA helicase recq5 0.0023 0.061 0.061
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0023 0.061 0.0181
Loa Loa (eye worm) hypothetical protein 0.0044 0.1774 0.4663
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0781 0.036
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0023 0.061 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.3804 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0023 0.061 1
Loa Loa (eye worm) RecQ helicase 0.0023 0.061 0.1603
Schistosoma mansoni DNA helicase recq1 0.0023 0.061 0.061
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0023 0.061 0.0181
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.002 0.0436 0.0436
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0012 0.0000000010793 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.1621 0.1239
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0781 0.0781
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0023 0.061 1
Trichomonas vaginalis DNA helicase recq, putative 0.0023 0.061 0.5
Schistosoma mansoni zinc finger protein 0.0023 0.0595 0.0595
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0475 0.1248
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0023 0.061 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.0326 0.0326
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0661 0.1737
Schistosoma mansoni hypothetical protein 0.0197 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.2042 0.5369
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0023 0.061 0.5
Treponema pallidum ATP-dependent DNA helicase 0.0012 0.00000000051285 0.5
Schistosoma mansoni hypothetical protein 0.0197 1 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0023 0.061 1
Schistosoma mansoni zinc finger protein 0.0018 0.0326 0.0326

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.2213 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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