Detailed information for compound 1764968

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 564.646 | Formula: C36H57BO4
  • H donors: 1 H acceptors: 2 LogP: 8.99 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@]12CCC(C[C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC=C(C1(C)C)B1OC(C(O1)(C)C)(C)C)(C)C
  • InChi: 1S/C36H57BO4/c1-29(2)18-20-36(28(38)39)21-19-34(10)23(24(36)22-29)12-13-26-33(9)16-15-27(37-40-31(5,6)32(7,8)41-37)30(3,4)25(33)14-17-35(26,34)11/h12,15,24-26H,13-14,16-22H2,1-11H3,(H,38,39)/t24-,25-,26+,33-,34+,35+,36-/m0/s1
  • InChiKey: IRJAZFPCFJUQSQ-XZIFEFBKSA-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
Schistosoma mansoni hypothetical protein 0.0017 0.0153 0.0153
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0058 0.0046
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0417 0.5
Schistosoma mansoni zinc finger protein 0.0005 0.0012 0.0012
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0703 0.0703
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0459 0.0448
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0593 0.0581
Schistosoma mansoni cpg binding protein 0.0031 0.0324 0.0323
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0703 0.0692
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0459 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0038 0.0025
Echinococcus granulosus geminin 0.0337 0.4046 0.4039
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.0701 0.07
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0703 1
Loa Loa (eye worm) hypothetical protein 0.0449 0.5409 0.5404
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0703 0.0703
Echinococcus granulosus cpg binding protein 0.0031 0.0324 0.0312
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0304 0.0292
Echinococcus multilocularis geminin 0.0337 0.4046 0.4039
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.1683 0.1673
Schistosoma mansoni hypothetical protein 0.0036 0.0389 0.0389
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0038 0.0037
Schistosoma mansoni hypothetical protein 0.0415 0.4992 0.4991
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0059 0.0047
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.1634 0.1624
Toxoplasma gondii histone lysine methyltransferase SET1 0.0059 0.0663 0.8348
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0521 0.0509
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.2751 0.2742
Schistosoma mansoni survival motor neuron protein 0.0047 0.0521 0.0521
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0703 0.5
Schistosoma mansoni hypothetical protein 0.0337 0.4046 0.4046
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0703 0.5
Onchocerca volvulus 0.0047 0.0521 0.0426
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0038 0.0025
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.0153 0.0141
Echinococcus granulosus GPCR family 2 0.0017 0.0153 0.0141
Brugia malayi CXXC zinc finger family protein 0.0029 0.0304 0.0292
Echinococcus multilocularis cpg binding protein 0.0031 0.0324 0.0312
Echinococcus multilocularis GPCR, family 2 0.0017 0.0153 0.0141
Schistosoma mansoni lozenge 0.0056 0.0635 0.0634
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.0153 0.0141
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.0703 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0038 0.0025
Echinococcus multilocularis dnaJ subfamily B 0.0415 0.4992 0.4985
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.0153 0.0141
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.1683 0.1673
Schistosoma mansoni hypothetical protein 0.0017 0.0153 0.0153
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0593 0.0581
Loa Loa (eye worm) hypothetical protein 0.0124 0.146 0.1449
Onchocerca volvulus Huntingtin homolog 0.0124 0.146 0.2264
Schistosoma mansoni cpg binding protein 0.0029 0.0304 0.0303
Brugia malayi hypothetical protein 0.0124 0.146 0.1449
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0459 1
Onchocerca volvulus 0.0449 0.5409 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0703 0.5
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0153 0.0141
Schistosoma mansoni hypothetical protein 0.0017 0.0153 0.0153
Loa Loa (eye worm) hypothetical protein 0.0124 0.146 0.1449
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0459 1
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0059 0.0047
Schistosoma mansoni bromodomain containing protein 0.0005 0.0012 0.0012
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0059 0.0047
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.0153 0.0141
Loa Loa (eye worm) hypothetical protein 0.0053 0.0593 0.0581
Schistosoma mansoni hypothetical protein 0.0017 0.0153 0.0153
Loa Loa (eye worm) hypothetical protein 0.023 0.2751 0.2742
Schistosoma mansoni hypothetical protein 0.0047 0.0521 0.0521
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0038 0.0025
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0153 0.0141
Schistosoma mansoni cpg binding protein 0.0031 0.0324 0.0323
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0593 0.0581
Echinococcus granulosus survival motor neuron protein 1 0.023 0.2751 0.2742
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0389 0.0377
Echinococcus multilocularis Protein lozenge 0.0056 0.0635 0.0623
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0703 0.0692
Loa Loa (eye worm) runx1 0.0056 0.0635 0.0623
Onchocerca volvulus Huntingtin homolog 0.0124 0.146 0.2264
Schistosoma mansoni bromodomain containing protein 0.0005 0.0012 0.0012
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0417 0.5
Echinococcus granulosus dnaJ subfamily B 0.0415 0.4992 0.4985
Brugia malayi hypothetical protein 0.023 0.2751 0.2742
Schistosoma mansoni serine/threonine protein kinase 0.0826 1 1
Brugia malayi hypothetical protein 0.0449 0.5409 0.5404
Loa Loa (eye worm) STE/STE20/TAO protein kinase 0.0826 1 1
Echinococcus granulosus serine:threonine protein kinase TAO1 0.0826 1 1
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0417 0.5
Echinococcus multilocularis serine:threonine protein kinase TAO1 0.0826 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0153 0.0141
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0153 0.0141
Loa Loa (eye worm) hypothetical protein 0.0449 0.5409 0.5404
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.1683 0.1682
Brugia malayi Serine/threonine-protein kinase SULU 0.0826 1 1
Schistosoma mansoni hypothetical protein 0.0337 0.4046 0.4046
Loa Loa (eye worm) hypothetical protein 0.0036 0.0389 0.0377
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.0703 0.5
Loa Loa (eye worm) acetyltransferase 0.0143 0.1683 0.1673

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 uM Cytotoxicity against human SW480 cells assessed as growth inhibition after 48 hrs by MTT assay ChEMBL. 23455056

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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