Detailed information for compound 1290863

Basic information

Technical information
  • TDR Targets ID: 1290863
  • Name: ethyl 1-[(3-chlorophenyl)methyl]triazole-4-ca rboxylate
  • MW: 265.696 | Formula: C12H12ClN3O2
  • H donors: 0 H acceptors: 3 LogP: 2.46 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1nnn(c1)Cc1cccc(c1)Cl
  • InChi: 1S/C12H12ClN3O2/c1-2-18-12(17)11-8-16(15-14-11)7-9-4-3-5-10(13)6-9/h3-6,8H,2,7H2,1H3
  • InChiKey: BURDHADOUJBFNS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(3-chlorophenyl)methyl]-4-triazolecarboxylic acid ethyl ester
  • 1-(3-chlorobenzyl)triazole-4-carboxylic acid ethyl ester
  • ethyl 1-[(3-chlorophenyl)methyl]-1,2,3-triazole-4-carboxylate
  • MLS000699089
  • SMR000229780
  • ethyl 1-(3-chlorobenzyl)-1H-1,2,3-triazole-4-carboxylate
  • ZINC00384278

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Mycobacterium tuberculosis Probable dehydrogenase 0.0128 0.6795 0.8832
Mycobacterium tuberculosis Probable reductase 0.0128 0.6795 0.8832
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0142 0.7693 1
Plasmodium vivax thioredoxin reductase, putative 0.0056 0.2273 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3563 0.583
Entamoeba histolytica CAAX prenyl protease family 0.0097 0.4836 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0142 0.7693 1
Trypanosoma brucei CAAX amino terminal protease, putative 0.0097 0.4836 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0128 0.6795 0.8832
Brugia malayi glutathione reductase 0.0056 0.2273 0.16
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3563 0.583
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0097 0.4836 0.3714
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3563 0.583
Brugia malayi CAAX amino terminal protease family protein 0.0097 0.4836 1
Brugia malayi RNA binding protein 0.0076 0.3563 0.583
Brugia malayi Thioredoxin reductase 0.0056 0.2273 0.16
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3563 0.2165
Loa Loa (eye worm) hypothetical protein 0.0097 0.4836 1
Giardia lamblia Hypothetical protein 0.0097 0.4836 0.5
Toxoplasma gondii thioredoxin reductase 0.0056 0.2273 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0128 0.6795 0.8832
Loa Loa (eye worm) RNA binding protein 0.0076 0.3563 0.583
Plasmodium vivax glutathione reductase, putative 0.0056 0.2273 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.3563 0.583
Brugia malayi TAR-binding protein 0.0076 0.3563 0.583
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3563 0.2165
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0097 0.4836 1
Echinococcus multilocularis CAAX prenyl protease 2 0.0097 0.4836 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3563 0.2165
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0128 0.6795 0.8832
Echinococcus granulosus thioredoxin glutathione reductase 0.0056 0.2273 0.16
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3563 0.2165
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0097 0.4836 0.3714
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3563 0.2165
Echinococcus multilocularis thioredoxin glutathione reductase 0.0056 0.2273 0.16
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0097 0.4836 1
Loa Loa (eye worm) thioredoxin reductase 0.0056 0.2273 0.16
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0128 0.6795 0.8832
Mycobacterium tuberculosis Probable oxidoreductase 0.0142 0.7693 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0056 0.2273 0.2954
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0142 0.7693 1
Echinococcus granulosus CAAX prenyl protease 2 0.0097 0.4836 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3563 0.583
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0097 0.4836 0.5
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0097 0.4836 1
Plasmodium falciparum thioredoxin reductase 0.0056 0.2273 1
Loa Loa (eye worm) glutathione reductase 0.0056 0.2273 0.16
Plasmodium falciparum glutathione reductase 0.0056 0.2273 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.9953 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: Tb PFK orthogonal confirmatory assay using ATP depletion (Kinase-Glo Plus) as an alternative measure of Tb PFK activity: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768] ChEMBL. No reference
Potency (functional) 29.0929 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) 30.1313 uM PUBCHEM_BIOASSAY: Inhibitors of T. brucei phosphofructokinase: Hit Validation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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