Detailed information for compound 1419175

Basic information

Technical information
  • TDR Targets ID: 1419175
  • Name: 2-amino-3-(4-chlorobenzoyl)-6,7-dihydro-5H-py rrolizine-1-carbonitrile
  • MW: 285.728 | Formula: C15H12ClN3O
  • H donors: 1 H acceptors: 2 LogP: 2.92 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c2CCCn2c(c1N)C(=O)c1ccc(cc1)Cl
  • InChi: 1S/C15H12ClN3O/c16-10-5-3-9(4-6-10)15(20)14-13(18)11(8-17)12-2-1-7-19(12)14/h3-6H,1-2,7,18H2
  • InChiKey: LTVGSHXJQJIDCR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-amino-3-[(4-chlorophenyl)-oxomethyl]-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
  • 2-amino-3-(4-chlorophenyl)carbonyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
  • STOCK1S-11786
  • ZINC00494534
  • Oprea1_038239
  • MLS000038244
  • SMR000038680

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0 0.5
Brugia malayi MH2 domain containing protein 0.0121 0.7317 0.7317
Echinococcus multilocularis tar DNA binding protein 0.0064 0.3334 1
Loa Loa (eye worm) hypothetical protein 0.0109 0.6478 0.6478
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.239 0.7168
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.3334 0.3334
Schistosoma mansoni hypothetical protein 0.005 0.239 0.3689
Loa Loa (eye worm) RNA binding protein 0.0064 0.3334 0.3334
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.239 0.239
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.3334 0.3334
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.005 0.239 0.3689
Loa Loa (eye worm) TAR-binding protein 0.0064 0.3334 0.3334
Schistosoma mansoni hypothetical protein 0.0109 0.6478 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.7317 0.7317
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.239 0.239
Loa Loa (eye worm) hypothetical protein 0.005 0.239 0.239
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0159 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.239 0.7168
Echinococcus multilocularis GPCR, family 2 0.005 0.239 0.7168
Brugia malayi RNA binding protein 0.0064 0.3334 0.3334
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3334 0.5147
Brugia malayi Calcitonin receptor-like protein seb-1 0.0159 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3334 0.5147
Schistosoma mansoni hypothetical protein 0.005 0.239 0.3689
Schistosoma mansoni hypothetical protein 0.005 0.239 0.3689
Brugia malayi Latrophilin receptor protein 2 0.005 0.239 0.239
Brugia malayi latrophilin 2 splice variant baaae 0.0109 0.6478 0.6478
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0 0.5
Echinococcus granulosus GPCR family 2 0.005 0.239 0.7168
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3334 0.5147
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.239 0.7168
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3334 0.5147
Echinococcus granulosus tar DNA binding protein 0.0064 0.3334 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3334 0.5147
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.239 0.7168
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0 0.5
Brugia malayi TAR-binding protein 0.0064 0.3334 0.3334
Loa Loa (eye worm) hypothetical protein 0.0159 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.7317 0.7317

Activities

Activity type Activity value Assay description Source 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) 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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

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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