Detailed information for compound 1571952

Basic information

Technical information
  • TDR Targets ID: 1571952
  • Name: 8-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)e thyl]-1,3-diazaspiro[4.5]decane-2,4-dione
  • MW: 384.472 | Formula: C21H28N4O3
  • H donors: 1 H acceptors: 3 LogP: 2.11 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCC2(CC1)NC(=O)N(C2=O)CC(=O)N1CCN(CC1)c1ccccc1
  • InChi: 1S/C21H28N4O3/c1-16-7-9-21(10-8-16)19(27)25(20(28)22-21)15-18(26)24-13-11-23(12-14-24)17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3,(H,22,28)
  • InChiKey: GKMVRCMXQPFWBS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 8-methyl-3-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
  • 3-[2-keto-2-(4-phenylpiperazin-1-yl)ethyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-quinone
  • T5429266
  • ZINC06551811

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
Brugia malayi probable protein kinase 0.0733 0.4654 0.46
Loa Loa (eye worm) protein-tyrosine phosphatase 0.134 1 1
Loa Loa (eye worm) hypothetical protein 0.0731 0.4631 0.4577
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.134 1 1
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0219 0.0124 0.0124
Onchocerca volvulus 0.0216 0.01 0.5
Trichomonas vaginalis glutaminase, putative 0.033 0.1105 0.5
Loa Loa (eye worm) glutaminase 0.033 0.1105 0.1015
Schistosoma mansoni protein kinase 0.0517 0.2752 0.2752
Brugia malayi glutaminase DH11.1 0.033 0.1105 0.1015
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0216 0.01 0.01
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0219 0.0124 0.0124
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0517 0.2752 0.2678
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0219 0.0124 0.0124
Schistosoma mansoni protein kinase 0.0733 0.4654 0.4654
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0216 0.01 0.5
Schistosoma mansoni protein kinase 0.0219 0.0124 0.0124
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0219 0.0124 0.0124
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.0219 0.0124 0.0024
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.134 1 1
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.0216 0.01 0.01
Schistosoma mansoni vam6/vps39 related 0.0216 0.01 0.01
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0219 0.0124 0.0124
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.0216 0.01 0.01
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.134 1 1
Schistosoma mansoni hypothetical protein 0.0216 0.01 0.01
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0216 0.01 0.5
Echinococcus granulosus Vam6:Vps39 protein 0.0216 0.01 0.01
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0219 0.0124 0.0124
Loa Loa (eye worm) glutaminase 2 0.033 0.1105 0.1015
Echinococcus multilocularis 0.0517 0.2752 0.2752
Schistosoma mansoni serine/threonine protein kinase 0.0219 0.0124 0.0124
Schistosoma mansoni glutaminase 0.033 0.1105 0.1105
Schistosoma mansoni serine/threonine protein kinase 0.0219 0.0124 0.0124
Brugia malayi Protein kinase domain containing protein 0.0219 0.0124 0.0024
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0731 0.4631 0.4631
Mycobacterium ulcerans glutaminase 0.033 0.1105 0.5
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0216 0.01 0.5
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0216 0.01 0.01
Echinococcus granulosus protein kinase 0.0517 0.2752 0.2752
Schistosoma mansoni rap gtpase-activating protein 0.0216 0.01 0.01

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0058 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.