Detailed information for compound 1187673

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.461 | Formula: C21H30O4
  • H donors: 2 H acceptors: 3 LogP: 3.4 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(c1ccc2c(c1)[C@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O)(C)C
  • InChi: 1S/C21H30O4/c1-19(2,25-5)13-7-8-15-14(11-13)16(22)12-17-20(15,3)9-6-10-21(17,4)18(23)24/h7-8,11,16-17,22H,6,9-10,12H2,1-5H3,(H,23,24)/t16-,17-,20-,21-/m1/s1
  • InChiKey: YEXGDORSPJNFAG-DEPWHIHDSA-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 guanine nucleotide binding protein Gs subunit 0.0048 0.2839 0.2839
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0802 0.0802
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0039 0.2167 0.3128
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0039 0.2167 0.3128
Loa Loa (eye worm) hypothetical protein 0.0054 0.3292 0.3939
Schistosoma mansoni hypothetical protein 0.0043 0.246 0.3551
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0044 0.2575 0.3081
Echinococcus granulosus sterol regulatory element binding protein 0.0044 0.2575 0.2575
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2839 0.2839
Loa Loa (eye worm) transcription factor SMAD2 0.0125 0.8359 1
Schistosoma mansoni ap endonuclease 0.002 0.0802 0.1157
Loa Loa (eye worm) hypothetical protein 0.0044 0.2575 0.3081
Schistosoma mansoni patched 1 0.0044 0.2575 0.3717
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0039 0.2167 0.2593
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.2839 0.2839
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0039 0.2167 0.2167
Echinococcus granulosus Niemann Pick C1 protein 0.0104 0.6814 0.6814
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2839 0.4097
Echinococcus multilocularis sterol regulatory element binding protein 0.0044 0.2575 0.2575
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0802 0.5
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0104 0.6814 1
Brugia malayi MH2 domain containing protein 0.0125 0.8359 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0125 0.8359 1
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0802 0.0959
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0039 0.2167 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0039 0.2167 0.2167
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2839 0.4097
Brugia malayi Niemann-Pick C1 protein precursor 0.0104 0.6814 0.8152
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0802 0.0802
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.2167 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.2167 0.77
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0802 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.2839 0.4097
Loa Loa (eye worm) hypothetical protein 0.0104 0.6814 0.8152
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0039 0.2167 0.2167
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.2167 1
Echinococcus multilocularis protein patched 0.0044 0.2575 0.2575
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0802 0.5
Brugia malayi CHE-14 protein 0.0044 0.2575 0.3081
Echinococcus multilocularis protein dispatched 1 0.0051 0.3025 0.3025
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0039 0.2167 0.2271
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.002 0.0802 0.5
Echinococcus granulosus ubiquitin specific protease 41 0.0039 0.2167 0.2167
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.2167 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.2167 0.77
Schistosoma mansoni hypothetical protein 0.0043 0.246 0.3551
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0802 0.5
Echinococcus granulosus Protein patched homolog 1 0.0044 0.2575 0.2575
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.2839 0.2839
Schistosoma mansoni ap endonuclease 0.002 0.0802 0.1157
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.2839 0.3396
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0105 0.6929 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0104 0.6814 0.6814
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.2167 0.77
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.2575 1
Schistosoma mansoni hypothetical protein 0.0043 0.246 0.3551
Loa Loa (eye worm) hypothetical protein 0.0039 0.2167 0.2593
Echinococcus multilocularis expressed conserved protein 0.0097 0.6363 0.6363
Schistosoma mansoni hypothetical protein 0.0043 0.246 0.3551
Toxoplasma gondii exonuclease III APE 0.002 0.0802 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0802 0.0959
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.002 0.0802 0.5
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0039 0.2167 0.2167
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0039 0.2167 0.2167
Echinococcus granulosus expressed conserved protein 0.0097 0.6363 0.6363
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0039 0.2167 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.2839 0.3396

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 25 ug ml-1 Antiproliferative activity against human LoVo cells ChEMBL. 20022253
IC50 (functional) > 100 ug ml-1 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced NO release ChEMBL. 20022253
Inhibition (binding) = 38.1 % Inhibition of [3H]5-HT reuptake at SERT in rat brain synaptosomes at 10 uM ChEMBL. 23394318

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

No literature references available for this target.

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