Detailed information for compound 1495160

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 324.417 | Formula: C20H24N2O2
  • H donors: 1 H acceptors: 1 LogP: 4.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cccc(c1)OCC(=O)Nc1ccccc1N1CCCC1
  • InChi: 1S/C20H24N2O2/c1-2-16-8-7-9-17(14-16)24-15-20(23)21-18-10-3-4-11-19(18)22-12-5-6-13-22/h3-4,7-11,14H,2,5-6,12-13,15H2,1H3,(H,21,23)
  • InChiKey: HVZNFZPFHGMAGN-UHFFFAOYSA-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
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0015 0.0007 0.0007
Schistosoma mansoni hypothetical protein 0.0205 1 1
Brugia malayi hypothetical protein 0.0069 0.2866 0.7409
Echinococcus granulosus Ankyrin 0.0015 0.0007 0.0007
Echinococcus granulosus jun protein 0.0088 0.3869 0.3869
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0015 0.000000046334 0.000000046334
Loa Loa (eye worm) hypothetical protein 0.0086 0.3741 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0015 0.000000046334 0.000000046334
Brugia malayi Uncoordinated protein 44 0.0015 0.000000046334 0.00000011977
Echinococcus multilocularis Ankyrin 0.0015 0.0007 0.0007
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus multilocularis jun protein 0.0088 0.3869 0.3869
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0088 0.3869 0.3869
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0078 0.3294 0.3294
Brugia malayi Death domain containing protein 0.0015 0.000000046334 0.00000011977
Loa Loa (eye worm) hypothetical protein 0.0015 0.0007 0.0018
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0088 0.3869 0.3869
Schistosoma mansoni jun-related protein 0.0072 0.2994 0.2994
Echinococcus granulosus nuclear factor of activated T cells 5 0.0078 0.3294 0.3294
Schistosoma mansoni ankyrin 23/unc44 0.0015 0.000000046334 0.000000046334
Schistosoma mansoni hypothetical protein 0.0072 0.2994 0.2994
Brugia malayi Protein kinase domain containing protein 0.0015 0.000000046334 0.00000011977
Onchocerca volvulus 0.0069 0.2866 1
Echinococcus multilocularis geminin 0.0205 1 1
Brugia malayi bZIP transcription factor family protein 0.0088 0.3869 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 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
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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] 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) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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.

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