Detailed information for compound 1566321

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.615 | Formula: C34H32O4
  • H donors: 0 H acceptors: 0 LogP: 8.1 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc2c1[C@@H](/C=C/c1ccc(cc1)C)[C@@H]1[C@](O2)(Oc2c(C1)c(OC)ccc2)c1ccc(cc1)C
  • InChi: 1S/C34H32O4/c1-22-11-15-24(16-12-22)17-20-26-28-21-27-29(35-3)7-5-8-30(27)37-34(28,25-18-13-23(2)14-19-25)38-32-10-6-9-31(36-4)33(26)32/h5-20,26,28H,21H2,1-4H3/b20-17+/t26-,28+,34-/m0/s1
  • InChiKey: SWLMVTDUCKELHN-ASYNTQCPSA-N  

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
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.011017 0.0729729 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0107887 0.0685193 0.254153
Entamoeba histolytica iron-containing superoxide dismutase 0.00918009 0.0371419 0.5
Chlamydia trachomatis superoxide dismutase 0.00918009 0.0371419 0.5
Echinococcus granulosus thymidylate synthase 0.011017 0.0729729 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0155094 0.1606 0.298581
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.011017 0.0729729 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0155094 0.1606 0.298581
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0303781 0.450625 1
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0303781 0.450625 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0155094 0.1606 1
Loa Loa (eye worm) hypothetical protein 0.00918009 0.0371419 0.508983
Leishmania major cAMP-specific phosphodiesterase, putative 0.0303781 0.450625 1
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0107887 0.0685193 0.0758855
Echinococcus granulosus manganese superoxide dismutase 0.00918009 0.0371419 0.508983
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0107887 0.0685193 0.938969
Trichomonas vaginalis superoxide dismutase [fe], putative 0.00918009 0.0371419 0.5
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0107887 0.0685193 0.938969
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0107887 0.0685193 0.0685193
Trichomonas vaginalis superoxide dismutase, putative 0.00918009 0.0371419 0.5
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0107887 0.0685193 0.0758855
Schistosoma mansoni amine GPCR 0.0585427 1 1
Onchocerca volvulus Superoxide dismutase [Mn], mitochondrial homolog 0.00918009 0.0371419 0.508983
Echinococcus multilocularis thymidylate synthase 0.011017 0.0729729 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0107887 0.0685193 0.938969
Trichomonas vaginalis superoxide dismutase [fe], putative 0.00918009 0.0371419 0.5
Trichomonas vaginalis superoxide dismutase [fe], putative 0.00918009 0.0371419 0.5
Onchocerca volvulus Superoxide dismutase [Mn], mitochondrial homolog 0.00918009 0.0371419 0.508983
Mycobacterium ulcerans thymidylate synthase 0.011017 0.0729729 1
Trichomonas vaginalis superoxide dismutase [mn], putative 0.00918009 0.0371419 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0155094 0.1606 1
Echinococcus multilocularis manganese superoxide dismutase 0.00918009 0.0371419 0.508983
Loa Loa (eye worm) thymidylate synthase 0.011017 0.0729729 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0155094 0.1606 0.298581
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0107887 0.0685193 0.254153
Trichomonas vaginalis iron superoxide dismutase A, putative 0.00918009 0.0371419 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0107887 0.0685193 0.938969
Schistosoma mansoni superoxide dismutase [mn] 0.00918009 0.0371419 0.0371419
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0107887 0.0685193 0.938969
Brugia malayi Superoxide dismutase, mitochondrial precursor, putative 0.00918009 0.0371419 0.508983
Wolbachia endosymbiont of Brugia malayi superoxide dismutase, SodA 0.00918009 0.0371419 0.5
Trichomonas vaginalis superoxide dismutase, putative 0.00918009 0.0371419 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0107887 0.0685193 0.0758855
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.011017 0.0729729 0.0729729
Onchocerca volvulus 0.011017 0.0729729 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0107887 0.0685193 0.254153
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0107887 0.0685193 0.0758855
Brugia malayi thymidylate synthase 0.011017 0.0729729 1
Loa Loa (eye worm) PDE1B protein 0.0107887 0.0685193 0.938969
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0155094 0.1606 1

Activities

Activity type Activity value Assay description Source Reference
GI (ADMET) = 60.1 % Cytotoxicity against human NFF assessed as growth inhibition at 100 uM after 3 days by sulforhodamine B assay ChEMBL. 22269277
IC50 (functional) = 6.8 uM Antiplasmodial activity against chloroquine-sensitive ring-stage Plasmodium falciparum 3D7 assessed as [3H]hypoxanthine incorporation after 48 hrs by liquid scintillation counter ChEMBL. 22269277

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 22269277

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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