Detailed information for compound 985765

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.558 | Formula: C29H30N2O6
  • H donors: 1 H acceptors: 2 LogP: 4.9 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1c1cccc(c1)OC)C(=O)Nc1cc2ccc(c(c2oc1=O)C)OCCN(C)C
  • InChi: 1S/C29H30N2O6/c1-18-25(36-14-13-31(2)3)11-9-20-17-24(29(33)37-27(18)20)30-28(32)21-10-12-26(35-5)23(16-21)19-7-6-8-22(15-19)34-4/h6-12,15-17H,13-14H2,1-5H3,(H,30,32)
  • InChiKey: DJNFXDVLZICZSZ-UHFFFAOYSA-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 multilocularis atpase aaa+ type core atpase aaa type core 0.0824 0.7655 0.7655
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0328 0.0328
Entamoeba histolytica hypothetical protein 0.0037 0.006 0.5
Schistosoma mansoni hypothetical protein 0.0037 0.006 0.006
Loa Loa (eye worm) apoptosis regulator protein 0.0084 0.0519 0.0519
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0543 0.4946 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0097 0.0643 0.0643
Schistosoma mansoni apoptosis regulator bax 0.0084 0.0519 0.0519
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.006 0.006
Schistosoma mansoni microtubule-associated protein tau 0.0701 0.647 0.647
Entamoeba histolytica hypothetical protein 0.0037 0.006 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0328 0.0328
Loa Loa (eye worm) RNA binding protein 0.0064 0.0328 0.0328
Entamoeba histolytica hypothetical protein 0.0037 0.006 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0053 0.0053
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0084 0.0519 0.0519
Entamoeba histolytica hypothetical protein 0.0037 0.006 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.006 0.006
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0097 0.0643 0.0643
Brugia malayi Pre-SET motif family protein 0.0211 0.1747 0.1747
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0328 0.0328
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0053 0.0053
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1067 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0543 0.4946 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0053 0.0053
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0053 0.0053
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1067 1 1
Brugia malayi jmjC domain containing protein 0.0097 0.0643 0.0643
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0543 0.4946 0.5
Brugia malayi RNA binding protein 0.0064 0.0328 0.0328
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0084 0.0519 0.0519
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0297 0.0297
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0053 0.0053
Echinococcus multilocularis microtubule associated protein 2 0.0701 0.647 0.647
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0108 0.0749 0.0557
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0328 0.0328
Schistosoma mansoni jumonji domain containing protein 0.0077 0.0451 0.0451
Brugia malayi TAR-binding protein 0.0064 0.0328 0.0328
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0105 0.0105
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0084 0.0519 0.0519
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0328 0.0328
Loa Loa (eye worm) dihydrofolate reductase 0.1067 1 1
Loa Loa (eye worm) thymidylate synthase 0.0108 0.0749 0.0749
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.006 0.006
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0328 0.0328
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0084 0.0519 0.0519
Schistosoma mansoni hypothetical protein 0.0084 0.0519 0.0519
Trichomonas vaginalis set domain proteins, putative 0.0241 0.2029 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1067 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0543 0.4946 0.5
Schistosoma mansoni hypothetical protein 0.0084 0.0519 0.0519
Schistosoma mansoni hypothetical protein 0.0084 0.0519 0.0519
Loa Loa (eye worm) hypothetical protein 0.0051 0.0197 0.0197
Brugia malayi Dihydrofolate reductase 0.1067 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0328 0.0328
Chlamydia trachomatis dihydrofolate reductase 0.1067 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.1067 1 1
Echinococcus granulosus thymidylate synthase 0.0108 0.0749 0.0749
Onchocerca volvulus 0.0241 0.2029 1
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0105 0.0105
Brugia malayi thymidylate synthase 0.0108 0.0749 0.0749
Brugia malayi hypothetical protein 0.0051 0.0203 0.0203
Echinococcus multilocularis dihydrofolate reductase 0.1067 1 1
Brugia malayi hypothetical protein 0.0037 0.006 0.006
Onchocerca volvulus 0.0108 0.0749 0.3691
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0328 0.0328
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0211 0.1747 0.1747
Echinococcus granulosus dihydrofolate reductase 0.1067 1 1
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0084 0.0519 0.0519
Echinococcus granulosus microtubule associated protein 2 0.0701 0.647 0.647
Loa Loa (eye worm) hypothetical protein 0.0084 0.0519 0.0519
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0543 0.4946 1
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0084 0.0519 0.0519
Echinococcus multilocularis thymidylate synthase 0.0108 0.0749 0.0749
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0108 0.0749 0.0749
Echinococcus granulosus tar DNA binding protein 0.0064 0.0328 0.0328
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0543 0.4946 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0328 0.0328
Brugia malayi jmjC domain containing protein 0.0036 0.0053 0.0053

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.02 uM Antiproliferative activity against human SKBR3 cells expressing HER2 after 72 hrs by MTS/PMS assay ChEMBL. 21553822
IC50 (functional) = 1.46 uM Antiproliferative activity against human MCF7 cells expressing estrogen receptor after 72 hrs by MTS/PMS assay ChEMBL. 21553822
IC50 (functional) = 14.7 uM Antiproliferative activity against human SK-MEL-28 cells after 72 hrs by MTS/PMS assay ChEMBL. 21553822
IC50 (functional) = 15.7 uM Antiproliferative activity against mouse B16F10 cells after 72 hrs by MTS/PMS assay ChEMBL. 21553822

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21553822
Mus musculus ChEMBL23 21553822

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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