Detailed information for compound 1392354

Basic information

Technical information
  • TDR Targets ID: 1392354
  • Name: 1-[2-(3-propan-2-ylphenoxy)ethyl]pyrrolidine
  • MW: 233.349 | Formula: C15H23NO
  • H donors: 0 H acceptors: 0 LogP: 3.54 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1cccc(c1)OCCN1CCCC1)C
  • InChi: 1S/C15H23NO/c1-13(2)14-6-5-7-15(12-14)17-11-10-16-8-3-4-9-16/h5-7,12-13H,3-4,8-11H2,1-2H3
  • InChiKey: PCVKRJVYGVSTKV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-(3-isopropylphenoxy)ethyl]pyrrolidine
  • MLS001163445
  • SMR000496741
  • Oprea1_724824

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 hypothetical protein 0.1344 0.3002 1
Echinococcus granulosus geminin 0.0205 0.0315 0.1049
Echinococcus granulosus Squalene phytoene synthase 0.1344 0.3002 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0506 0.1685
Schistosoma mansoni hypothetical protein 0.0205 0.0315 0.1049
Echinococcus multilocularis Squalene phytoene synthase 0.1344 0.3002 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.0506 0.1685
Loa Loa (eye worm) hypothetical protein 0.0286 0.0506 0.1685
Trypanosoma cruzi squalene synthase, putative 0.4313 1 1
Mycobacterium ulcerans phytoene synthase, CrtB 0.1344 0.3002 0.5
Trypanosoma cruzi squalene synthase, putative 0.4313 1 1
Trypanosoma brucei squalene synthase, putative 0.4313 1 0.5
Mycobacterium tuberculosis Probable phytoene synthase PhyA 0.1344 0.3002 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0315 0.1049
Onchocerca volvulus NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog 0.1344 0.3002 0.5
Loa Loa (eye worm) hypothetical protein 0.1344 0.3002 1
Echinococcus multilocularis geminin 0.0205 0.0315 0.1049
Brugia malayi hypothetical protein 0.0286 0.0506 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.5131 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) 10.4179 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 44.6684 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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