Detailed information for compound 1921798

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 989.191 | Formula: C50H84O19
  • H donors: 11 H acceptors: 12 LogP: 1.59 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@@H](O[C@]([C@H]2CC[C@@]3([C@@H]2[C@H](O)C[C@H]2[C@@]3(C)C[C@@H]([C@@H]3[C@]2(C)CC[C@@H](C3(C)C)O)O[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)(CCC=C(C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C50H84O19/c1-22(2)12-11-15-50(10,69-44-40(62)37(59)34(56)28(20-51)66-44)25-13-17-48(8)32(25)26(53)18-30-47(7)16-14-31(54)46(5,6)42(47)27(19-49(30,48)9)65-45-41(38(60)35(57)29(67-45)21-63-24(4)52)68-43-39(61)36(58)33(55)23(3)64-43/h12,23,25-45,51,53-62H,11,13-21H2,1-10H3/t23-,25-,26+,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43-,44-,45+,47+,48+,49+,50-/m0/s1
  • InChiKey: QKDFXHKCEBRIBS-FWHCNOIFSA-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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni transcription factor LCR-F1 0.0083 0.0569 0.1464
Brugia malayi hypothetical protein 0.0141 0.1222 1
Onchocerca volvulus 0.0062 0.0323 0.0485
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0231 0.224 1
Loa Loa (eye worm) hypothetical protein 0.0141 0.1222 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0037 0.0044 0.0357
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0667 0.7162 0.5
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0277 0.227
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0231 0.224 0.2206
Echinococcus granulosus lamin dm0 0.0062 0.0323 0.1272
Treponema pallidum hypothetical protein 0.0667 0.7162 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.0323 0.2645
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0667 0.7162 0.5
Entamoeba histolytica hypothetical protein 0.0083 0.0569 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0367 0.3006
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0083 0.0569 0.0528
Loa Loa (eye worm) hypothetical protein 0.0061 0.031 0.254
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0277 0.0235
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0277 0.0235
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0367 0.0325
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0667 0.7162 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0062 0.0323 0.2645
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0367 0.0325
Onchocerca volvulus Huntingtin homolog 0.0141 0.1222 1
Schistosoma mansoni hypothetical protein 0.0083 0.0569 0.1464
Schistosoma mansoni hypothetical protein 0.0205 0.1937 0.5278
Brugia malayi intermediate filament protein 0.0062 0.0323 0.2645
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0367 0.0902
Loa Loa (eye worm) hypothetical protein 0.0037 0.0044 0.0357
Loa Loa (eye worm) hypothetical protein 0.0117 0.0944 0.7721
Echinococcus granulosus intermediate filament protein 0.0062 0.0323 0.1272
Brugia malayi Latrophilin receptor protein 2 0.0037 0.0044 0.0357
Echinococcus multilocularis musashi 0.0062 0.0323 0.0281
Brugia malayi latrophilin 2 splice variant baaae 0.008 0.0527 0.4313
Schistosoma mansoni lamin 0.0062 0.0323 0.0779
Entamoeba histolytica hypothetical protein 0.0083 0.0569 0.5
Schistosoma mansoni hypothetical protein 0.0355 0.3631 1
Onchocerca volvulus Huntingtin homolog 0.0141 0.1222 1
Onchocerca volvulus 0.0062 0.0323 0.0485
Loa Loa (eye worm) intermediate filament protein 0.0062 0.0323 0.2645
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0367 0.1474
Brugia malayi mbt repeat family protein 0.0058 0.0277 0.227
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0277 0.0652
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0277 0.0652
Echinococcus granulosus geminin 0.0205 0.1937 0.8619
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0667 0.7162 0.5
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0367 0.3006
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0117 0.0944 0.7721
Brugia malayi Calcitonin receptor-like protein seb-1 0.0117 0.0944 0.7721
Entamoeba histolytica hypothetical protein 0.0083 0.0569 0.5
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0367 0.1474
Schistosoma mansoni lamin 0.0062 0.0323 0.0779
Loa Loa (eye worm) hypothetical protein 0.0058 0.0277 0.227
Loa Loa (eye worm) MBCTL1 0.0066 0.0367 0.3006
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0667 0.7162 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0062 0.0323 0.2645
Echinococcus multilocularis lamin dm0 0.0062 0.0323 0.0281
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0117 0.0944 0.7721
Brugia malayi mbt repeat family protein 0.0058 0.0277 0.227
Echinococcus multilocularis lamin 0.0062 0.0323 0.0281
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0083 0.0569 0.2391
Schistosoma mansoni hypothetical protein 0.0205 0.1937 0.5278
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0277 0.1064
Echinococcus granulosus lamin 0.0062 0.0323 0.1272
Loa Loa (eye worm) latrophilin receptor protein 2 0.0037 0.0044 0.0357
Schistosoma mansoni intermediate filament proteins 0.0062 0.0323 0.0779
Brugia malayi hypothetical protein 0.0083 0.0569 0.4656
Loa Loa (eye worm) hypothetical protein 0.008 0.0527 0.4313
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0277 0.0652
Echinococcus multilocularis geminin 0.0205 0.1937 0.1902
Loa Loa (eye worm) hypothetical protein 0.0141 0.1222 1
Entamoeba histolytica hypothetical protein 0.0083 0.0569 0.5
Schistosoma mansoni hypothetical protein 0.008 0.0527 0.1347
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0277 0.1064

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5174 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference

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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