Detailed information for compound 1584429

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.429 | Formula: C21H25NO2
  • H donors: 1 H acceptors: 1 LogP: 3.92 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(C)C)N[C@H]1[C@H](OCc2ccccc2)CCc2c1cccc2
  • InChi: 1S/C21H25NO2/c1-15(2)21(23)22-20-18-11-7-6-10-17(18)12-13-19(20)24-14-16-8-4-3-5-9-16/h3-11,15,19-20H,12-14H2,1-2H3,(H,22,23)/t19-,20-/m1/s1
  • InChiKey: VQYYBFWSPQEXPF-WOJBJXKFSA-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 polymerase (DNA directed) iota Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein 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
Trypanosoma brucei heat shock protein, putative 0.1067 1 1
Leishmania major heat shock protein 83-1 0.1067 1 1
Leishmania major heat shock protein 83-1 0.1067 1 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0912 0.8208 0.5
Leishmania major heat shock protein, putative 0.0978 0.8967 0.4239
Giardia lamblia Grp94/Hsp90 0.0912 0.8208 0.1916
Schistosoma mansoni endoplasmin 0.1067 1 1
Trypanosoma brucei Heat shock protein 83, putative 0.1067 1 1
Schistosoma mansoni heat shock protein 0.1067 1 1
Plasmodium falciparum heat shock protein 90 0.1067 1 1
Echinococcus granulosus endoplasmin 0.0912 0.8208 0.8208
Trypanosoma cruzi Heat shock protein 83, putative 0.1067 1 1
Trichomonas vaginalis heat shock protein, putative 0.1067 1 1
Trichomonas vaginalis heat shock protein, putative 0.0876 0.7783 0.655
Entamoeba histolytica heat shock protein 90, putative 0.1067 1 1
Schistosoma mansoni heat shock protein 0.1067 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.1067 1 1
Leishmania major heat shock protein 83-1 0.1067 1 1
Echinococcus multilocularis heat shock protein 0.1067 1 1
Trypanosoma cruzi heat shock protein, putative 0.0978 0.8967 0.8264
Echinococcus multilocularis heat shock protein 90 0.0876 0.7783 0.7783
Trypanosoma brucei heat shock protein, putative 0.1067 1 1
Schistosoma mansoni endoplasmin 0.1067 1 1
Trichomonas vaginalis heat shock protein, putative 0.0912 0.8208 0.7211
Echinococcus granulosus heat shock protein 90 0.0876 0.7783 0.7783
Trichomonas vaginalis endoplasmin, putative 0.0704 0.5791 0.345
Trypanosoma brucei heat shock protein 90, putative 0.1067 1 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0912 0.8208 0.5
Leishmania major heat shock protein 83-1 0.1067 1 1
Trypanosoma brucei heat shock protein, putative 0.1067 1 1
Echinococcus granulosus heat shock protein 90 0.1067 1 1
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0978 0.8967 0.5
Leishmania major heat shock protein 83-1 0.1067 1 1
Leishmania major heat shock protein 83-1 0.1067 1 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.1067 1 1
Trypanosoma brucei heat shock protein, putative 0.1067 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0876 0.7783 0.6272
Trypanosoma cruzi heat shock protein 85, putative 0.1067 1 1
Leishmania major heat shock protein 83-1 0.1067 1 1
Leishmania major heat shock protein 83-1 0.1067 1 1
Plasmodium falciparum endoplasmin, putative 0.0704 0.5791 0.2987
Leishmania major heat shock protein 83-1 0.1067 1 1
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0876 0.7783 0.7783
Trichomonas vaginalis heat shock protein, putative 0.0912 0.8208 0.7211
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0978 0.8967 0.8967
Toxoplasma gondii heat shock protein 75, putative 0.0978 0.8967 0.8279
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0978 0.8967 0.8967
Trypanosoma brucei heat shock protein, putative 0.1067 1 1
Trypanosoma cruzi heat shock protein 90, putative 0.0876 0.7783 0.6272
Leishmania major heat shock protein 83-1 0.1067 1 1
Leishmania major heat shock protein 83-1 0.1067 1 1
Brugia malayi heat shock protein 90 0.1067 1 1
Plasmodium vivax heat shock protein 86, putative 0.1067 1 1
Entamoeba histolytica heat shock protein 90, putative 0.1067 1 1
Plasmodium falciparum heat shock protein 90, putative 0.0941 0.8543 0.7571
Trypanosoma brucei heat shock protein, putative 0.1067 1 1
Leishmania major heat shock protein 83-1 0.1067 1 1
Toxoplasma gondii heat shock protein HSP90 0.1067 1 1
Mycobacterium ulcerans heat shock protein 90 0.0912 0.8208 0.5
Plasmodium vivax heat shock protein 90, putative 0.0978 0.8967 0.8279
Leishmania major heat shock protein 83-1 0.1067 1 1
Trypanosoma brucei heat shock protein 90, putative 0.1067 1 1
Leishmania major heat shock protein 83-1 0.1067 1 1
Leishmania major heat shock protein 83-1 0.1067 1 1
Leishmania major heat shock protein 83-1 0.1067 1 1
Loa Loa (eye worm) endoplasmin 0.1067 1 1
Plasmodium vivax endoplasmin, putative 0.1067 1 1
Toxoplasma gondii heat shock protein 90, putative 0.1067 1 1
Trypanosoma brucei heat shock protein, putative 0.1067 1 1
Treponema pallidum heat shock protein 90 0.0912 0.8208 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.1067 1 1
Leishmania major heat shock protein 83-1 0.1067 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.1067 1 1
Schistosoma mansoni heat shock protein 0.0978 0.8967 0.8967
Trypanosoma brucei heat shock protein, putative 0.1067 1 1
Loa Loa (eye worm) heat shock protein 90 0.1067 1 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0912 0.8208 0.5
Trichomonas vaginalis heat shock protein, putative 0.0704 0.5791 0.345
Echinococcus multilocularis endoplasmin 0.0912 0.8208 0.8208
Echinococcus granulosus heat shock protein 0.1067 1 1
Echinococcus multilocularis heat shock protein 90 0.1067 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0052 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) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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