Detailed information for compound 1501340

Basic information

Technical information
  • TDR Targets ID: 1501340
  • Name: (3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazo l-1-yl)piperidin-1-yl]methanone
  • MW: 384.404 | Formula: C20H21FN4O3
  • H donors: 0 H acceptors: 3 LogP: 2.77 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C(=O)N1CCC(CC1)n1nnc2c1ccc(c2)F
  • InChi: 1S/C20H21FN4O3/c1-27-18-6-3-13(11-19(18)28-2)20(26)24-9-7-15(8-10-24)25-17-5-4-14(21)12-16(17)22-23-25/h3-6,11-12,15H,7-10H2,1-2H3
  • InChiKey: JNCVGFKTZNVGKR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3,4-dimethoxyphenyl)-[4-(5-fluorobenzotriazol-1-yl)-1-piperidyl]methanone
  • (3,4-dimethoxyphenyl)-[4-(5-fluoro-1-benzotriazolyl)-1-piperidinyl]methanone
  • ZINC01380801
  • MLS000708627
  • SMR000289194
  • ASN 06367109

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hexokinase 1 0.0483 0.184 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.071 0.3344 1
Schistosoma mansoni carbonic anhydrase-related 0.0423 0.1443 0.4315
Loa Loa (eye worm) hexokinase type II 0.0483 0.184 0.5503
Plasmodium vivax hexokinase, putative 0.0483 0.184 0.184
Echinococcus granulosus carbonic anhydrase 0.0423 0.1443 0.4315
Echinococcus granulosus carbonic anhydrase 0.0423 0.1443 0.4315
Echinococcus multilocularis carbonic anhydrase 0.0423 0.1443 0.4315
Loa Loa (eye worm) carbonic anhydrase 3 0.071 0.3344 1
Trypanosoma brucei hexokinase 0.0483 0.184 0.184
Echinococcus granulosus carbonic anhydrase 0.0423 0.1443 0.4315
Schistosoma mansoni carbonic anhydrase-related 0.0423 0.1443 0.4315
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.071 0.3344 0.3344
Echinococcus multilocularis hexokinase type 2 0.0483 0.184 0.5503
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.071 0.3344 1
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative 0.1714 1 1
Echinococcus multilocularis carbonic anhydrase 0.0423 0.1443 0.4315
Loa Loa (eye worm) hexokinase 0.0303 0.0646 0.1932
Brugia malayi Hexokinase family protein 0.0303 0.0646 0.1932
Loa Loa (eye worm) hypothetical protein 0.033 0.0821 0.2456
Plasmodium falciparum V-type K+-independent H+-translocating inorganic pyrophosphatase 0.1714 1 1
Echinococcus multilocularis hexokinase 0.0483 0.184 0.5503
Giardia lamblia Farnesyl diphosphate synthase 0.0206 0 0.5
Schistosoma mansoni carbonic anhydrase-related 0.0423 0.1443 0.4315
Treponema pallidum hexokinase (hxk) 0.0483 0.184 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0423 0.1443 0.4315
Onchocerca volvulus 0.0483 0.184 1
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0206 0 0.5
Trypanosoma brucei hexokinase 0.0483 0.184 0.184
Plasmodium falciparum carbonic anhydrase 0.0423 0.1443 0.1443
Loa Loa (eye worm) hexokinase 0.0483 0.184 0.5503
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0206 0 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.071 0.3344 1
Echinococcus multilocularis hexokinase 0.0483 0.184 0.5503
Leishmania major hexokinase, putative 0.0483 0.184 0.184
Plasmodium falciparum hexokinase 0.0483 0.184 0.184
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0206 0 0.5
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative 0.1714 1 1
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0206 0 0.5
Toxoplasma gondii hypothetical protein 0.0423 0.1443 0.1443
Onchocerca volvulus 0.0483 0.184 1
Loa Loa (eye worm) hypothetical protein 0.0423 0.1443 0.4315
Echinococcus granulosus carbonic anhydrase II 0.071 0.3344 1
Echinococcus granulosus hexokinase type 2 0.0483 0.184 0.5503
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0423 0.1443 0.4315
Toxoplasma gondii hexokinase 0.0483 0.184 0.184
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0423 0.1443 0.4315
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative 0.1714 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.071 0.3344 1
Trypanosoma cruzi hexokinase, putative 0.0483 0.184 0.184
Loa Loa (eye worm) hexokinase 0.0483 0.184 0.5503
Loa Loa (eye worm) hypothetical protein 0.0423 0.1443 0.4315
Echinococcus multilocularis carbonic anhydrase 0.0423 0.1443 0.4315
Leishmania major hexokinase, putative 0.0483 0.184 0.184
Brugia malayi hexokinase 0.0483 0.184 0.5503
Echinococcus multilocularis carbonic anhydrase II 0.071 0.3344 1
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 0.1714 1 1
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative 0.1714 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0423 0.1443 0.4315
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 0.1714 1 1
Echinococcus multilocularis hexokinase 0.0483 0.184 0.5503
Entamoeba histolytica hexokinase 2 0.0483 0.184 0.5
Schistosoma mansoni carbonic anhydrase 0.0423 0.1443 0.4315
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 0.1714 1 1
Schistosoma mansoni hypothetical protein 0.0423 0.1443 0.4315
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative 0.1714 1 1
Trypanosoma cruzi hexokinase, putative 0.0483 0.184 0.184
Schistosoma mansoni hexokinase 0.0483 0.184 0.5503
Echinococcus granulosus hexokinase 0.0483 0.184 0.5503
Onchocerca volvulus 0.0483 0.184 1
Trypanosoma brucei carbonic anhydrase-like protein 0.071 0.3344 0.3344
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0423 0.1443 0.4315
Loa Loa (eye worm) hypothetical protein 0.0423 0.1443 0.4315
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.071 0.3344 0.3344
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0206 0 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0206 0 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0423 0.1443 0.4315
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.071 0.3344 1
Brugia malayi Hexokinase family protein 0.0483 0.184 0.5503
Leishmania major carbonic anhydrase-like protein 0.071 0.3344 0.3344
Echinococcus granulosus hexokinase 0.0483 0.184 0.5503
Echinococcus granulosus hexokinase 0.0483 0.184 0.5503
Trypanosoma brucei hexokinase, putative 0.0483 0.184 0.184

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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