Detailed information for compound 1391140

Basic information

Technical information
  • TDR Targets ID: 1391140
  • Name: [2-[(2-chloro-4,6-dimethylphenyl)amino]-2-oxo ethyl] 1-[5-(trifluoromethyl)pyridin-2-yl]pip eridine-4-carboxylate
  • MW: 469.885 | Formula: C22H23ClF3N3O3
  • H donors: 1 H acceptors: 3 LogP: 4.8 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1c(C)cc(cc1Cl)C)COC(=O)C1CCN(CC1)c1ccc(cn1)C(F)(F)F
  • InChi: 1S/C22H23ClF3N3O3/c1-13-9-14(2)20(17(23)10-13)28-19(30)12-32-21(31)15-5-7-29(8-6-15)18-4-3-16(11-27-18)22(24,25)26/h3-4,9-11,15H,5-8,12H2,1-2H3,(H,28,30)
  • InChiKey: IXQFOJKBQUICAH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(2-chloro-4,6-dimethyl-phenyl)amino]-2-oxo-ethyl] 1-[5-(trifluoromethyl)-2-pyridyl]piperidine-4-carboxylate
  • 1-[5-(trifluoromethyl)-2-pyridyl]-4-piperidinecarboxylic acid [2-[(2-chloro-4,6-dimethylphenyl)amino]-2-oxoethyl] ester
  • 1-[5-(trifluoromethyl)-2-pyridyl]isonipecotic acid [2-[(2-chloro-4,6-dimethyl-phenyl)amino]-2-keto-ethyl] ester
  • [2-[(2-chloro-4,6-dimethyl-phenyl)amino]-2-oxo-ethyl] 1-[5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylate
  • T5520505

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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0057 0.0307 0.5
Loa Loa (eye worm) hypothetical protein 0.0261 0.3347 0.3347
Echinococcus multilocularis serotonin receptor 0.0571 0.7978 1
Loa Loa (eye worm) hypothetical protein 0.0571 0.7978 0.7978
Loa Loa (eye worm) hypothetical protein 0.0571 0.7978 0.7978
Schistosoma mansoni calcium-activated potassium channel 0.0448 0.6144 0.7687
Schistosoma mansoni biogenic amine (5HT) receptor 0.0571 0.7978 1
Brugia malayi Kelch motif family protein 0.0107 0.1054 0.1054
Loa Loa (eye worm) integrin beta-2 0.0706 1 1
Loa Loa (eye worm) hypothetical protein 0.019 0.2292 0.2292
Schistosoma mansoni hypothetical protein 0.0471 0.6488 0.8119
Echinococcus multilocularis integrin alpha ps 0.0155 0.176 0.2206
Echinococcus multilocularis integrin beta 2 0.0523 0.7266 0.9107
Schistosoma mansoni calcium-activated potassium channel 0.0471 0.6488 0.8119
Echinococcus multilocularis small conductance calcium activated potassium 0.0471 0.6488 0.8131
Echinococcus multilocularis integrin alpha 3 0.0264 0.3399 0.426
Echinococcus multilocularis serotonin receptor 0.0571 0.7978 1
Schistosoma mansoni integrin alpha-ps 0.0155 0.176 0.2156
Echinococcus multilocularis integrin alpha ps 0.0155 0.176 0.2206
Schistosoma mansoni hypothetical protein 0.0205 0.2508 0.31
Loa Loa (eye worm) hypothetical protein 0.008 0.0653 0.0653
Loa Loa (eye worm) hypothetical protein 0.0212 0.2617 0.2617
Echinococcus multilocularis integrin alpha ps 0.0074 0.0558 0.0699
Echinococcus granulosus biogenic amine 5HT receptor 0.0571 0.7978 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.1054 0.1054
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0261 0.3347 0.3347
Echinococcus granulosus small conductance calcium activated potassium 0.0471 0.6488 0.8131
Echinococcus granulosus integrin alpha ps 0.0155 0.176 0.2206
Echinococcus granulosus integrin alpha ps 0.0074 0.0558 0.0699
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0057 0.0307 0.5
Echinococcus granulosus integrin alpha 3 0.0264 0.3399 0.426
Loa Loa (eye worm) hypothetical protein 0.0471 0.6488 0.6488
Loa Loa (eye worm) hypothetical protein 0.0236 0.2979 0.2979
Schistosoma mansoni hypothetical protein 0.0074 0.0558 0.064
Echinococcus granulosus geminin 0.0205 0.2508 0.3143
Brugia malayi Integrin alpha pat-2 precursor 0.0345 0.4601 0.4601
Schistosoma mansoni integrin alpha 0.0345 0.4601 0.574
Echinococcus granulosus integrin beta 2 0.0523 0.7266 0.9107
Schistosoma mansoni integrin beta subunit 0.0416 0.5663 0.7079
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0107 0.1054 0.1054
Loa Loa (eye worm) hypothetical protein 0.0271 0.3495 0.3495
Schistosoma mansoni hypothetical protein 0.0205 0.2508 0.31
Brugia malayi hypothetical protein 0.0107 0.1054 0.1054
Echinococcus multilocularis geminin 0.0205 0.2508 0.3143
Loa Loa (eye worm) integrin alpha pat-2 0.0531 0.739 0.739
Loa Loa (eye worm) hypothetical protein 0.0074 0.0558 0.0558
Schistosoma mansoni integrin alpha-ps 0.008 0.0653 0.076

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 4.6109 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) 11.6891 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) 31.6228 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] 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
Homo sapiens ChEMBL23
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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