Detailed information for compound 1371153

Basic information

Technical information
  • TDR Targets ID: 1371153
  • Name: 3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]p rop-2-yn-1-ol
  • MW: 235.59 | Formula: C9H5ClF3NO
  • H donors: 1 H acceptors: 2 LogP: 1.91 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC#Cc1ncc(cc1Cl)C(F)(F)F
  • InChi: 1S/C9H5ClF3NO/c10-7-4-6(9(11,12)13)5-14-8(7)2-1-3-15/h4-5,15H,3H2
  • InChiKey: RRZNCZWASLQMPN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3-chloro-5-(trifluoromethyl)-2-pyridyl]prop-2-yn-1-ol
  • 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-propyn-1-ol
  • MLS000720737
  • SMR000336722
  • 3T-0828

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
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
Loa Loa (eye worm) hypothetical protein 0.0054 1 1
Schistosoma mansoni DNA polymerase eta 0.0054 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2652 0.1904
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.6161 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.2652 0.2652
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.2652 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.2652 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.2652 0.2652
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.2652 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2652 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 1 1
Leishmania major DNA polymerase eta, putative 0.0038 0.6161 0.4775
Trypanosoma brucei unspecified product 0.0023 0.2652 0.1904
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.2652 0.2652
Echinococcus multilocularis dna polymerase kappa 0.0023 0.2652 0.2652
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.2652 0.2652
Onchocerca volvulus 0.0012 0 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0054 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.2652 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2652 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.6161 0.4775
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.2652 0.2652
Leishmania major DNA polymerase eta, putative 0.0054 1 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.2652 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.2652 0.2652
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.2652 0.5
Echinococcus multilocularis dna polymerase eta 0.0054 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904
Echinococcus granulosus dna polymerase eta 0.0054 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.2652 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.2652 0.2652
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.2652 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2652 0.1904

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3696 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) = 12.5893 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 20.5962 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) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 23.1093 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) 25.1189 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inducers of the Endoplasmic Reticulum Stress Response (ERSR) in Human Glioma: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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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