Detailed information for compound 1638979

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 623.615 | Formula: C32H47BrO7
  • H donors: 2 H acceptors: 6 LogP: 4.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)OC(CCC(=O)[C@@]([C@H]1[C@H](O)C[C@@]2([C@]1(C)CC(=O)[C@@]1([C@H]2CC=C2[C@H]1C[C@H](Br)C(=O)C2(C)C)C)C)(O)C)(C)C
  • InChi: 1S/C32H47BrO7/c1-17(34)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(33)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
  • InChiKey: AAJCSYWODCRMMN-NRNCYQGDSA-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
Brugia malayi PHD-finger family protein 0.0029 0.0289 0.1185
Schistosoma mansoni serine/threonine protein kinase 0.0341 0.3907 0.6218
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.0437 0.0437
Schistosoma mansoni bromodomain containing protein 0.0005 0.0012 0.0019
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0311 0.0311
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0179 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0179 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0179 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0501 0.0798
Loa Loa (eye worm) hypothetical protein 0.0005 0.0012 0.005
Echinococcus multilocularis geminin 0.0546 0.6282 0.6282
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.0437 0.0696
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0501 0.0798
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0298 0.0475
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0179 0.5761
Trichomonas vaginalis set domain proteins, putative 0.0244 0.2786 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0184 0.0293
Schistosoma mansoni hypothetical protein 0.0546 0.6282 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0179 1
Schistosoma mansoni hypothetical protein 0.0546 0.6282 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0179 0.0286
Schistosoma mansoni hypothetical protein 0.0024 0.0232 0.0369
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0069 0.0757 0.0757
Onchocerca volvulus 0.0244 0.2786 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0069 0.0757 0.1205
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0501 0.0798
Echinococcus granulosus histone lysine methyltransferase setb 0.0051 0.0541 0.086
Echinococcus granulosus zinc finger protein 0.0023 0.0218 0.0346
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0501 0.0501
Echinococcus granulosus cyclin dependent kinase 6 0.0341 0.3907 0.6218
Echinococcus multilocularis zinc finger protein 0.0023 0.0218 0.0218
Loa Loa (eye worm) hypothetical protein 0.0045 0.047 0.1925
Schistosoma mansoni hypothetical protein 0.0018 0.016 0.0255
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0192 0.0786
Schistosoma mansoni ap endonuclease 0.0019 0.0179 0.0286
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0258 0.041
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0179 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0051 0.0541 0.086
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0311 1
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0232 0.095
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0179 0.0735
Loa Loa (eye worm) hypothetical protein 0.0047 0.0502 0.2056
Brugia malayi Pre-SET motif family protein 0.0215 0.2442 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0051 0.0541 0.086
Trypanosoma cruzi ISWI complex protein 0.0018 0.016 0.893
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0179 0.5
Toxoplasma gondii exonuclease III APE 0.0019 0.0179 0.5761
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0258 0.041
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0501 0.2053
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0215 0.2442 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0258 0.0258
Loa Loa (eye worm) hypothetical protein 0.0051 0.0541 0.2214
Echinococcus granulosus methyl CpG binding domain protein 2 0.002 0.0184 0.0293
Onchocerca volvulus 0.0031 0.0311 0.1118
Echinococcus granulosus geminin 0.0546 0.6282 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0311 0.0496
Leishmania major hypothetical protein, conserved 0.0018 0.016 0.893
Schistosoma mansoni zinc finger protein 0.0023 0.0218 0.0346
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0179 0.0735
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0051 0.0541 0.0541
Loa Loa (eye worm) hypothetical protein 0.0049 0.0528 0.2161
Plasmodium vivax SET domain protein, putative 0.0031 0.0311 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0501 0.0798
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0179 1
Trypanosoma cruzi ISWI complex protein 0.0018 0.016 0.893
Echinococcus multilocularis cyclin dependent kinase 6 0.0341 0.3907 0.3907
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0179 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0905 0.3706
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0179 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0179 0.0179
Schistosoma mansoni methyl-cpg binding protein mbd 0.002 0.0184 0.0293
Brugia malayi Pre-SET motif family protein 0.0031 0.0311 0.1275
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0501 0.2053
Schistosoma mansoni ap endonuclease 0.0019 0.0179 0.0286
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0179 0.0644
Schistosoma mansoni bromodomain containing protein 0.0073 0.0805 0.1281
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0501 0.0501
Trypanosoma brucei ISWI complex protein 0.0018 0.016 0.893
Brugia malayi Bromodomain containing protein 0.0087 0.0962 0.3941
Brugia malayi Bromodomain containing protein 0.0044 0.0469 0.1922
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0179 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0501 0.0798
Schistosoma mansoni zinc finger protein 0.0018 0.016 0.0255
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0311 0.0496
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0179 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.002 0.0184 0.0184
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0179 0.0644

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 34.93 uM Cytotoxicity against human A549 cells after 48 hrs by MTT assay ChEMBL. 22472043

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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