Detailed information for compound 325685

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1019.12 | Formula: C34H27Br5N4O8
  • H donors: 7 H acceptors: 7 LogP: 9.59 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 3
  • SMILES: O/N=C(/C(=O)NCCc1ccc(c(c1)Br)O)\Cc1cc(Br)c(c(c1)Br)Oc1cc(C/C(=N\O)/C(=O)N/C=C/c2ccc(c(c2)Br)O)cc(c1O)Br
  • InChi: 1S/C34H27Br5N4O8/c35-21-9-17(1-3-28(21)44)5-7-40-33(47)26(42-49)14-19-12-24(38)32(25(39)13-19)51-30-16-20(11-23(37)31(30)46)15-27(43-50)34(48)41-8-6-18-2-4-29(45)22(36)10-18/h1-4,6,8-13,16,44-46,49-50H,5,7,14-15H2,(H,40,47)(H,41,48)/b8-6+,42-26+,43-27+
  • InChiKey: NEMHQNZDQDVJJD-DCESRVADSA-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 arachidonate 12-lipoxygenase Starlite/ChEMBL References
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 12-lipoxygenase 663 aa 662 aa 22.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tyrosine kinase 0.0103 0.0217 0.0308
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0103 0.0217 0.0301
Onchocerca volvulus 0.1539 0.7025 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0103 0.0217 0.0301
Trichomonas vaginalis conserved hypothetical protein 0.0732 0.3199 0.5
Schistosoma mansoni growth factor receptor-bound protein 0.009 0.0156 0.0222
Echinococcus granulosus c src tyrosine kinase 0.0103 0.0217 0.0301
Echinococcus granulosus thymidylate synthase 0.1539 0.7025 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0627 0.2703 0.3838
Echinococcus granulosus dihydrofolate reductase 0.0627 0.2703 0.3844
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2166 1 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0627 0.2703 0.5
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0103 0.0217 0.0308
Echinococcus granulosus NCK adaptor protein 0.009 0.0156 0.0214
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.009 0.0156 0.0222
Echinococcus multilocularis thymidylate synthase 0.1539 0.7025 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0103 0.0217 0.0301
Schistosoma mansoni adapter molecule crk 0.009 0.0156 0.0222
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0103 0.0217 0.0301
Mycobacterium tuberculosis Hypothetical protein 0.0732 0.3199 0.4545
Loa Loa (eye worm) dihydrofolate reductase 0.0627 0.2703 0.3844
Echinococcus multilocularis dihydrofolate reductase 0.0627 0.2703 0.3844
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0103 0.0217 0.0301
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0103 0.0217 0.0301
Loa Loa (eye worm) sex muscle abnormal protein 5 0.009 0.0156 0.0214
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0627 0.2703 0.3838
Schistosoma mansoni nck2/grb4 0.009 0.0156 0.0222
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1539 0.7025 1
Schistosoma mansoni tyrosine kinase 0.0103 0.0217 0.0308
Schistosoma mansoni tyrosine kinase 0.0058 0.0005 0.0008
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0103 0.0217 0.0301
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0011 0.0009
Brugia malayi Variant SH3 domain containing protein 0.009 0.0156 0.0214
Schistosoma mansoni growth factor receptor-bound protein 0.009 0.0156 0.0222
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1539 0.7025 1
Brugia malayi SRC-1 0.0103 0.0217 0.0301
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2166 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.0627 0.2703 0.3848
Brugia malayi Tyrosine-protein kinase abl-1 0.0103 0.0217 0.0301
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0011 0.0016
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0103 0.0217 0.0301
Schistosoma mansoni tyrosine kinase 0.0103 0.0217 0.0308
Brugia malayi Sex muscle abnormal protein 5 0.009 0.0156 0.0214
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0103 0.0217 0.0301
Echinococcus multilocularis c src tyrosine kinase 0.0103 0.0217 0.0301
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0133 0.036 0.0506
Brugia malayi thymidylate synthase 0.1539 0.7025 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.0103 0.0217 0.0301
Loa Loa (eye worm) hypothetical protein 0.009 0.0156 0.0214
Echinococcus granulosus tyrosine protein kinase Fyn 0.0103 0.0217 0.0301
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0103 0.0217 0.0301
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2166 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1539 0.7025 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0011 0.0016
Schistosoma mansoni lipoxygenase 0.0133 0.036 0.0513
Echinococcus granulosus tyrosine protein kinase Lyn 0.0103 0.0217 0.0301
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2166 1 0.5
Loa Loa (eye worm) variant SH3 domain-containing protein 0.009 0.0156 0.0214
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0103 0.0217 0.0301
Echinococcus granulosus growth factor receptor bound protein 2 0.009 0.0156 0.0214
Brugia malayi dihydrofolate reductase family protein 0.0627 0.2703 0.3844
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0103 0.0217 0.0301
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2166 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0103 0.0217 0.0301
Brugia malayi hypothetical protein 0.0732 0.3199 0.455
Schistosoma mansoni tyrosine kinase 0.0103 0.0217 0.0308
Echinococcus granulosus tyrosine protein kinase Fyn 0.0103 0.0217 0.0301
Brugia malayi Dihydrofolate reductase 0.0627 0.2703 0.3844
Schistosoma mansoni tyrosine kinase 0.0058 0.0005 0.0008
Mycobacterium ulcerans thymidylate synthase 0.1539 0.7025 1
Loa Loa (eye worm) SRC-1 0.0103 0.0217 0.0301
Echinococcus granulosus tyrosine protein kinase Src64B 0.0103 0.0217 0.0301
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0058 0.0005 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0103 0.0217 0.0301
Brugia malayi Variant SH3 domain containing protein 0.009 0.0156 0.0214
Echinococcus multilocularis growth factor receptor bound protein 2 0.009 0.0156 0.0214
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0103 0.0217 0.0301
Echinococcus multilocularis NCK adaptor protein 0.009 0.0156 0.0214
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0011 0.0009
Loa Loa (eye worm) thymidylate synthase 0.1539 0.7025 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0133 0.036 0.0506

Activities

Activity type Activity value Assay description Source Reference
cLogP (ADMET) = 9.1 Hydrophobicity ChEMBL. 15267244
IC50 (binding) = 0.4 uM Inhibitory effect on human platelet 12-lipoxygenase ChEMBL. 15267244
IC50 (binding) = 0.4 uM Inhibitory effect on human platelet 12-lipoxygenase ChEMBL. 15267244
IC50 (binding) = 2 uM Inhibitory effect on human reticulocyte 15-lipoxygenase ChEMBL. 15267244
IC50 (binding) = 2 uM Inhibitory effect on human reticulocyte 15-lipoxygenase ChEMBL. 15267244
IC50 (binding) = 59 uM Inhibitory effect on soybean 15-lipoxygenase ChEMBL. 15267244

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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