Detailed information for compound 1550415

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 607.78 | Formula: C35H49N3O6
  • H donors: 3 H acceptors: 7 LogP: 5.7 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CCC2[C@@H](CCC(=O)OCc1nnn(c1)CC(=O)c1ccc(cc1)O)C)C)C
  • InChi: 1S/C35H49N3O6/c1-21(4-13-33(43)44-20-24-18-38(37-36-24)19-31(41)22-5-8-25(39)9-6-22)28-11-12-29-27-10-7-23-16-26(40)14-15-34(23,2)30(27)17-32(42)35(28,29)3/h5-6,8-9,18,21,23,26-30,32,39-40,42H,4,7,10-17,19-20H2,1-3H3/t21-,23-,26-,27+,28?,29+,30+,32+,34+,35-/m1/s1
  • InChiKey: HYJWCUSVAZNZOW-ZZSTWSLUSA-N  

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

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
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
Onchocerca volvulus 0.0031 0 0.5
Chlamydia trachomatis triosephosphate isomerase 0.0313 1 0.5
Schistosoma mansoni triosephosphate isomerase 0.0313 1 1
Onchocerca volvulus 0.0031 0 0.5
Trypanosoma brucei triosephosphate isomerase 0.0313 1 1
Trichomonas vaginalis triosephosphate isomerase, putative 0.0313 1 1
Onchocerca volvulus 0.0031 0 0.5
Onchocerca volvulus 0.0031 0 0.5
Mycobacterium leprae Probable triosephosphate isomerase Tpi (TIM) 0.0313 1 1
Echinococcus multilocularis geminin 0.0205 0.6164 0.6164
Echinococcus granulosus geminin 0.0205 0.6164 0.6164
Echinococcus granulosus triosephosphate isomerase 0.0313 1 1
Onchocerca volvulus 0.0031 0 0.5
Wolbachia endosymbiont of Brugia malayi triosephosphate isomerase 0.0313 1 0.5
Plasmodium falciparum triosephosphate isomerase 0.0313 1 1
Toxoplasma gondii triose-phosphate isomerase TPI-I 0.0313 1 1
Loa Loa (eye worm) triosephosphate isomerase 0.0313 1 1
Leishmania major triosephosphate isomerase 0.0313 1 1
Trypanosoma cruzi triosephosphate isomerase, putative 0.0313 1 1
Echinococcus multilocularis triosephosphate isomerase 0.0313 1 1
Onchocerca volvulus 0.0031 0 0.5
Trichomonas vaginalis triosephosphate isomerase, putative 0.0313 1 1
Toxoplasma gondii triose-phosphate isomerase TPI-II 0.0313 1 1
Mycobacterium ulcerans triosephosphate isomerase 0.0313 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.6164 0.6164
Giardia lamblia Triosephosphate isomerase, cytosolic 0.0313 1 1
Treponema pallidum triosephosphate isomerase 0.0313 1 0.5
Entamoeba histolytica triosephosphate isomerase 0.0313 1 1
Mycobacterium tuberculosis Probable triosephosphate isomerase Tpi (TIM) 0.0313 1 1
Schistosoma mansoni triosephosphate isomerase 0.0127 0.34 0.34
Plasmodium vivax triosephosphate isomerase, putative 0.0313 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.6164 0.6164

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 18.3564 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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