Detailed information for compound 1466392

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.508 | Formula: C27H28O6
  • H donors: 0 H acceptors: 3 LogP: 4.98 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c2c1C(=O)C(=CC2=O)[C@H](OC(=O)CCc1ccccc1)CC=C(C)C)OC
  • InChi: 1S/C27H28O6/c1-17(2)10-12-21(33-24(29)15-11-18-8-6-5-7-9-18)19-16-20(28)25-22(31-3)13-14-23(32-4)26(25)27(19)30/h5-10,13-14,16,21H,11-12,15H2,1-4H3/t21-/m1/s1
  • InChiKey: ASTKXJKRPSBHGF-OAQYLSRUSA-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
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0163 0.0163
Brugia malayi beta-lactamase 0.0036 0.0086 0.0514
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0011 0.0029
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0087 0.1593
Schistosoma mansoni survival motor neuron protein 0.0048 0.0154 0.0412
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0085 0.017
Echinococcus multilocularis neuropeptide receptor A26 0.0457 0.2465 0.558
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0087 0.1593
Mycobacterium tuberculosis Conserved protein 0.0036 0.0086 0.0149
Brugia malayi Fli-1 protein 0.0217 0.1112 0.9035
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0091 1
Echinococcus granulosus X box binding protein 1 0.0285 0.1492 0.3978
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0087 0.1593
Loa Loa (eye worm) hypothetical protein 0.0036 0.0086 0.0086
Schistosoma mansoni alpha-glucosidase 0.0139 0.0667 0.1787
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0087 0.1593
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.0551 0.0551
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0087 0.0521
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0086 1
Schistosoma mansoni hypothetical protein 0.0285 0.1492 0.3995
Schistosoma mansoni alpha glucosidase 0.0036 0.0087 0.0232
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0086 0.0149
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.0218 0.0557
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0086 0.0149
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0161 0.0794 0.0794
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0086 0.0514
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0087 0.1593
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0075 0.0425
Onchocerca volvulus Huntingtin homolog 0.0121 0.0568 0.4227
Loa Loa (eye worm) beta-lactamase 0.0036 0.0086 0.0086
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0091 0.0005
Echinococcus granulosus neuropeptide s receptor 0.0457 0.2465 0.659
Loa Loa (eye worm) hypothetical protein 0.0036 0.0086 0.0086
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0087 0.0204
Schistosoma mansoni inositol monophosphatase 0.0036 0.0091 0.0244
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0086 0.5
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0091 0.0183
Mycobacterium tuberculosis Conserved protein 0.0036 0.0086 0.0149
Schistosoma mansoni hypothetical protein 0.0034 0.0075 0.0201
Mycobacterium leprae Probable lipase LipE 0.0036 0.0086 1
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.0551 0.0551
Brugia malayi Ets-domain containing protein 0.0072 0.0289 0.2202
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0091 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.0218 0.0471
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0086 0.0149
Schistosoma mansoni alpha-glucosidase 0.0139 0.0667 0.1787
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0087 0.183
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0087 0.1593
Loa Loa (eye worm) hypothetical protein 0.0061 0.023 0.023
Trypanosoma brucei glucosidase, putative 0.0036 0.0087 0.1593
Loa Loa (eye worm) pax transcription factor protein 2 0.0238 0.1228 0.1228
Echinococcus granulosus microtubule associated protein 2 0.0682 0.3735 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0091 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0091 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.0794 0.1781
Echinococcus multilocularis X box binding protein 1 0.0285 0.1492 0.3369
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0087 0.1593
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0086 0.023
Loa Loa (eye worm) hypothetical protein 0.007 0.0279 0.0279
Brugia malayi hypothetical protein 0.0036 0.0086 0.0513
Loa Loa (eye worm) hypothetical protein 0.0049 0.0163 0.0163
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0087 0.183
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0091 1
Brugia malayi Inositol-1 0.0036 0.0091 0.0557
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0091 1
Loa Loa (eye worm) inositol-1 0.0036 0.0091 0.0091
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0087 0.1593
Loa Loa (eye worm) hypothetical protein 0.0121 0.0568 0.0568
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0086 0.0171
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0091 1
Brugia malayi beta-lactamase family protein 0.0036 0.0086 0.0514
Brugia malayi Bromodomain containing protein 0.0074 0.0303 0.2321
Schistosoma mansoni hypothetical protein 0.0036 0.0086 0.0229
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.0794 0.1781
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0086 0.0149
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0086 0.0201
Loa Loa (eye worm) hypothetical protein 0.0121 0.0568 0.0568
Schistosoma mansoni inositol monophosphatase 0.0036 0.0091 0.0244
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0085 0.0201
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0087 0.0087
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0086 0.0086
Loa Loa (eye worm) hypothetical protein 0.0036 0.0086 0.0086
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0087 0.1593
Onchocerca volvulus 0.0048 0.0154 0.0597
Loa Loa (eye worm) hypothetical protein 0.004 0.0112 0.0112
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0163 0.1156
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0087 0.1593
Loa Loa (eye worm) hypothetical protein 0.0038 0.0099 0.0099
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0091 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0086 0.0086
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0087 0.1593
Schistosoma mansoni microtubule-associated protein tau 0.0682 0.3735 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0091 1
Brugia malayi MH2 domain containing protein 0.0118 0.0551 0.4379
Onchocerca volvulus 0.0093 0.0411 0.2845
Echinococcus multilocularis survival motor neuron protein 1 0.0234 0.1204 0.2714
Loa Loa (eye worm) hypothetical protein 0.0234 0.1204 0.1204
Loa Loa (eye worm) hypothetical protein 0.0034 0.0075 0.0075
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0163 0.1156
Loa Loa (eye worm) hypothetical protein 0.1791 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0087 0.1593
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.1168 1
Brugia malayi Ets-domain containing protein 0.0072 0.0289 0.2202
Brugia malayi hypothetical protein 0.0234 0.1204 0.9805
Echinococcus granulosus GA binding protein alpha chain 0.0072 0.0289 0.0747
Brugia malayi Bromodomain containing protein 0.0038 0.0099 0.0621
Brugia malayi Pax transcription factor protein 2 0.0238 0.1228 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0091 1
Echinococcus multilocularis neuropeptide s receptor 0.0457 0.2465 0.558
Brugia malayi Glycosyl hydrolases family 31 protein 0.0161 0.0794 0.6396
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0087 0.0001
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0072 0.0289 0.0289
Brugia malayi beta-lactamase family protein 0.0036 0.0086 0.0514
Echinococcus granulosus survival motor neuron protein 1 0.0234 0.1204 0.3205
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0086 0.017
Loa Loa (eye worm) hypothetical protein 0.0036 0.0086 0.0086
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0086 0.023
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0087 0.0173
Schistosoma mansoni bromodomain containing protein 0.0063 0.0238 0.0637
Schistosoma mansoni ets-related 0.0217 0.1112 0.2976
Onchocerca volvulus 0.0238 0.1228 1
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0091 0.0216
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0086 0.0229
Echinococcus granulosus neuropeptide receptor A26 0.0457 0.2465 0.659
Loa Loa (eye worm) hypothetical protein 0.0036 0.0086 0.0086
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0086 0.0202
Toxoplasma gondii hypothetical protein 0.1791 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0682 0.3735 0.8467
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0154 0.1081
Loa Loa (eye worm) hypothetical protein 0.1791 1 1
Onchocerca volvulus Huntingtin homolog 0.0121 0.0568 0.4227
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0086 0.0149
Loa Loa (eye worm) fli-1 protein 0.0217 0.1112 0.1112
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.1791 1 1
Echinococcus multilocularis GA binding protein alpha chain 0.0072 0.0289 0.0633
Schistosoma mansoni hypothetical protein 0.0048 0.0154 0.0412
Mycobacterium tuberculosis Conserved protein 0.0036 0.0086 0.0149
Echinococcus granulosus lysosomal alpha glucosidase 0.0161 0.0794 0.2103
Loa Loa (eye worm) hypothetical protein 0.0042 0.0123 0.0123
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0086 0.0149
Brugia malayi hypothetical protein 0.0121 0.0568 0.4524
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0801 0.4409 1
Schistosoma mansoni gabp alpha 0.0072 0.0289 0.0774
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0086 0.0149

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 22.2 uM Cytotoxicity against human K562 cells after 24 hrs by MTT assay ChEMBL. 20970893
IC50 (functional) = 24.1 uM Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay ChEMBL. 20970893
IC50 (functional) = 56.3 uM Cytotoxicity against human HT-29 cells after 24 hrs by MTT assay ChEMBL. 20970893

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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