Detailed information for compound 1499140

Basic information

Technical information
  • TDR Targets ID: 1499140
  • Name: methyl (1S,5R)-3-phenyl-8-[[4-(trifluoromethy l)phenyl]methylcarbamoyl]-8-azabicyclo[3.2.1] oct-3-ene-4-carboxylate
  • MW: 444.446 | Formula: C24H23F3N2O3
  • H donors: 1 H acceptors: 2 LogP: 3.96 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=C(C[C@H]2N([C@@H]1CC2)C(=O)NCc1ccc(cc1)C(F)(F)F)c1ccccc1
  • InChi: 1S/C24H23F3N2O3/c1-32-22(30)21-19(16-5-3-2-4-6-16)13-18-11-12-20(21)29(18)23(31)28-14-15-7-9-17(10-8-15)24(25,26)27/h2-10,18,20H,11-14H2,1H3,(H,28,31)/t18-,20+/m0/s1
  • InChiKey: MOZSALIMHXHBIV-AZUAARDMSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1S,5R)-8-[oxo-[[4-(trifluoromethyl)phenyl]methylamino]methyl]-3-phenyl-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylic acid methyl ester
  • (1S,5R)-3-phenyl-8-[[4-(trifluoromethyl)benzyl]carbamoyl]-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylic acid methyl ester

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
Schistosoma mansoni carbonic anhydrase-related 0.0299 0.5676 0.5041
Schistosoma mansoni glutamine synthetase 1 2 (glutamate-amonia ligase) (gs) 0.0369 0.7175 0.676
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 2, putative 0.0392 0.7667 0.7667
Plasmodium falciparum V-type K+-independent H+-translocating inorganic pyrophosphatase 0.0392 0.7667 1
Mycobacterium ulcerans glutamine synthetase 0.0237 0.4362 1
Echinococcus multilocularis carbonic anhydrase 0.0299 0.5676 0.5676
Brugia malayi glutamine synthetase 0.0132 0.2105 0.2105
Leishmania major carbonic anhydrase-like protein 0.0501 1 1
Echinococcus granulosus carbonic anhydrase II 0.0501 1 1
Treponema pallidum 1-pyrroline-5-carboxylate reductase (proC) 0.0033 0 0.5
Toxoplasma gondii V-type H(+)-translocating pyrophosphatase VP1 0.0392 0.7667 1
Loa Loa (eye worm) hypothetical protein 0.0299 0.5676 0.5676
Loa Loa (eye worm) carbonic anhydrase 3 0.0501 1 1
Plasmodium vivax V-type H(+)-translocating pyrophosphatase, putative 0.0392 0.7667 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0299 0.5676 0.5676
Echinococcus multilocularis carbonic anhydrase 0.0299 0.5676 0.5676
Trypanosoma cruzi glutamine synthetase, putative 0.0369 0.7175 0.7175
Leishmania major glutamine synthetase, putative 0.0369 0.7175 0.7175
Mycobacterium ulcerans hypothetical protein 0.0093 0.1282 0.2938
Mycobacterium ulcerans glutamine synthetase GlnA1 0.0237 0.4362 1
Mycobacterium leprae PROBABLE GLUTAMINE SYNTHETASE GLNA2 (GLUTAMINE SYNTHASE) (GS-II) 0.0237 0.4362 1
Plasmodium falciparum carbonic anhydrase 0.0299 0.5676 0.7403
Echinococcus granulosus carbonic anhydrase 0.0299 0.5676 0.5676
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0299 0.5676 0.5676
Entamoeba histolytica glutamine synthetase, putative 0.0093 0.1282 0.5
Plasmodium falciparum V-type H(+)-translocating pyrophosphatase, putative 0.0392 0.7667 1
Trypanosoma cruzi Vacuolar proton pyrophosphatase 1, putative 0.0392 0.7667 0.7667
Echinococcus granulosus carbonic anhydrase 0.0299 0.5676 0.5676
Trypanosoma brucei glutamine synthetase, putative 0.0369 0.7175 0.7175
Onchocerca volvulus Glutamine synthetase homolog 0.0237 0.4362 0.5
Echinococcus multilocularis glutamine synthetase 0.0369 0.7175 0.7175
Trypanosoma cruzi glutamine synthetase, putative 0.0369 0.7175 0.7175
Echinococcus multilocularis carbonic anhydrase II 0.0501 1 1
Trypanosoma brucei Pyrophosphate-energized vacuolar membrane proton pump 1 0.0392 0.7667 0.7667
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0501 1 1
Plasmodium vivax vacuolar-type H+ pumping pyrophosphatase, putative 0.0392 0.7667 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0501 1 1
Plasmodium falciparum glutamine synthetase, putative 0.0237 0.4362 0.569
Loa Loa (eye worm) Gln-2 protein 0.0237 0.4362 0.4362
Toxoplasma gondii glutamine synthetase, type I, putative 0.0237 0.4362 0.569
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0501 1 1
Schistosoma mansoni hypothetical protein 0.0299 0.5676 0.5041
Schistosoma mansoni carbonic anhydrase-related 0.0299 0.5676 0.5041
Schistosoma mansoni carbonic anhydrase-related 0.0299 0.5676 0.5041
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0299 0.5676 0.5676
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0501 1 1
Loa Loa (eye worm) hypothetical protein 0.0299 0.5676 0.5676
Mycobacterium tuberculosis Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II) 0.0237 0.4362 1
Plasmodium vivax glutamine synthetase, putative 0.0237 0.4362 0.569
Leishmania major vacuolar-type proton translocating pyrophosphatase 1, putative 0.0392 0.7667 0.7667
Echinococcus granulosus carbonic anhydrase 0.0299 0.5676 0.5676
Echinococcus multilocularis carbonic anhydrase 0.0299 0.5676 0.5676
Trypanosoma cruzi vacuolar-type proton translocating pyrophosphatase 1 0.0392 0.7667 0.7667
Wolbachia endosymbiont of Brugia malayi glutamine synthetase 0.0093 0.1282 0.5
Schistosoma mansoni carbonic anhydrase 0.0299 0.5676 0.5041
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0501 1 1
Toxoplasma gondii hypothetical protein 0.0299 0.5676 0.7403
Trichomonas vaginalis glutamine synthetase-bacteria, putative 0.0093 0.1282 1
Entamoeba histolytica glutamine synthetase, putative 0.0093 0.1282 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0299 0.5676 0.5676
Trichomonas vaginalis glutamine synthetase, putative 0.0093 0.1282 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0299 0.5676 0.5676
Mycobacterium tuberculosis Probable glutamine synthetase GlnA3 (glutamine synthase) (GS-I) 0.0093 0.1282 0.2938
Echinococcus granulosus glutamine synthetase 0.0369 0.7175 0.7175
Loa Loa (eye worm) hypothetical protein 0.0299 0.5676 0.5676
Trypanosoma brucei carbonic anhydrase-like protein 0.0501 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0501 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0299 0.5676 0.5676

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 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) 29.0929 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) 56.2341 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (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
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
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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