Detailed information for compound 265597

Basic information

Technical information
  • TDR Targets ID: 265597
  • Name: (2S)-1-[(2R)-3,3,3-trifluoro-2-(sulfanylmethy l)propanoyl]pyrrolidine-2-carboxylic acid
  • MW: 271.257 | Formula: C9H12F3NO3S
  • H donors: 1 H acceptors: 3 LogP: 1.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: SC[C@@H](C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
  • InChi: 1S/C9H12F3NO3S/c10-9(11,12)5(4-17)7(14)13-3-1-2-6(13)8(15)16/h5-6,17H,1-4H2,(H,15,16)/t5-,6+/m1/s1
  • InChiKey: PPHPDJQYQOXIEP-RITPCOANSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-1-[(2R)-3,3,3-trifluoro-2-(mercaptomethyl)-1-oxopropyl]-2-pyrrolidinecarboxylic acid
  • (2S)-1-[(2R)-3,3,3-trifluoro-2-(mercaptomethyl)propanoyl]proline

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Angiotensin-converting enzyme Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
Brugia malayi Angiotensin-converting enzyme family protein Get druggable targets OG5_131988 All targets in OG5_131988
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 bifunctional dihydrofolate reductase-thymidylate synthase 0.236 0.6488 0.6488
Schistosoma mansoni hypothetical protein 0.0201 0.0216 0.0216
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0237 0.032 0.0493
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0238 0.0322 0.0391
Plasmodium falciparum plasmepsin VII 0.0199 0.0211 0.0325
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.236 0.6488 1
Loa Loa (eye worm) hypothetical protein 0.0294 0.0487 0.075
Loa Loa (eye worm) hypothetical protein 0.0199 0.0211 0.0325
Plasmodium falciparum plasmepsin III 0.0199 0.0211 0.0325
Plasmodium falciparum plasmepsin X 0.0278 0.0441 0.0679
Echinococcus multilocularis integrin alpha ps 0.0137 0.003 0.0047
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0269 0.0414 0.0639
Brugia malayi Pepsin A precursor 0.0199 0.0211 0.0325
Mycobacterium ulcerans thymidylate synthase 0.236 0.6488 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.236 0.6488 1
Echinococcus multilocularis caspase 2 0.025 0.0358 0.0551
Loa Loa (eye worm) matrixin family protein 0.0472 0.1002 0.1545
Brugia malayi Angiotensin-converting enzyme family protein 0.0749 0.1807 0.2785
Plasmodium falciparum plasmepsin II 0.0237 0.032 0.0493
Echinococcus granulosus caspase 0.0278 0.044 0.0679
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0199 0.0211 0.0211
Brugia malayi aspartic protease BmAsp-1, identical 0.0199 0.0211 0.0325
Schistosoma mansoni caspase-3 (C14 family) 0.0278 0.044 0.044
Loa Loa (eye worm) hypothetical protein 0.0195 0.0199 0.0307
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.0499 0.1082 0.1667
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.0499 0.1082 0.5
Plasmodium falciparum plasmepsin I 0.0237 0.032 0.0493
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.236 0.6488 1
Onchocerca volvulus Matrilysin homolog 0.0433 0.0889 0.1098
Loa Loa (eye worm) hypothetical protein 0.0195 0.0199 0.0307
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0709 0.1693 0.2609
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0269 0.0414 0.0639
Plasmodium vivax plasmepsin V, putative 0.0199 0.0211 0.0325
Loa Loa (eye worm) thymidylate synthase 0.236 0.6488 1
Plasmodium vivax aspartyl protease, putative 0.0278 0.0441 0.0679
Plasmodium falciparum plasmepsin IV 0.0237 0.032 0.0493
Brugia malayi Cell death protein 3 precursor 0.025 0.0358 0.0551
Schistosoma mansoni integrin alpha-ps 0.0137 0.003 0.003
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0237 0.032 0.0493
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0237 0.032 0.1105
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0199 0.0211 0.0325
Brugia malayi hypothetical protein 0.0199 0.0211 0.0325
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0749 0.1807 0.2785
Echinococcus granulosus kelch ECH associated protein 1 like 0.0276 0.0435 0.067
Plasmodium vivax aspartyl protease, putative 0.0278 0.0441 0.0679
Brugia malayi hypothetical protein 0.1123 0.2894 0.446
Echinococcus granulosus integrin alpha ps 0.0137 0.003 0.0047
Brugia malayi Matrixin family protein 0.0195 0.0199 0.0307
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0199 0.0211 0.0325
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0269 0.0414 0.0149
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0206 0.023 0.023
Loa Loa (eye worm) hypothetical protein 0.0269 0.0414 0.0639
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0237 0.032 0.032
Brugia malayi Hemopexin family protein 0.0277 0.0436 0.0672
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.0421 0.0854 0.0863
Onchocerca volvulus 0.0199 0.0211 0.0019
Echinococcus multilocularis caspase 3 0.0152 0.0072 0.0112
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.0499 0.1082 0.1667
Loa Loa (eye worm) hypothetical protein 0.0238 0.0322 0.0497
Onchocerca volvulus 0.0277 0.0436 0.0377
Echinococcus granulosus integrin alpha 3 0.0234 0.0313 0.0483
Echinococcus multilocularis Kelch repeat type 1 0.0277 0.0437 0.0673
Mycobacterium tuberculosis Hypothetical protein 0.1123 0.2894 0.4398
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.236 0.6488 1
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0231 0.0304 0.0469
Leishmania major dihydrofolate reductase-thymidylate synthase 0.236 0.6488 1
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.0421 0.0854 0.0863
Loa Loa (eye worm) aspartyl protease 6 0.0199 0.0211 0.0325
Brugia malayi latrophilin 2 splice variant baaae 0.0201 0.0216 0.0334
Onchocerca volvulus 0.236 0.6488 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0294 0.0487 0.075
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0269 0.0414 0.0414
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.0499 0.1082 0.1082
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0278 0.044 0.0679
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0199 0.0211 0.0211
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0269 0.0414 0.0639
Brugia malayi Matrixin family protein 0.0195 0.0199 0.0307
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0238 0.0322 0.0497
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0195 0.0199 0.0199
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.0499 0.1082 0.1667
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0199 0.0211 0.0211
Brugia malayi thymidylate synthase 0.236 0.6488 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.0122 0.0188
Echinococcus granulosus caspase 2 0.025 0.0358 0.0551
Brugia malayi Eukaryotic aspartyl protease family protein 0.0199 0.0211 0.0325
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0237 0.032 0.0493
Schistosoma mansoni caspase-7 (C14 family) 0.025 0.0358 0.0358
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0199 0.0211 0.0211
Echinococcus multilocularis integrin alpha 3 0.0234 0.0313 0.0483
Schistosoma mansoni cathepsin D (A01 family) 0.0425 0.0866 0.0866
Loa Loa (eye worm) hypothetical protein 0.024 0.033 0.0508
Onchocerca volvulus 0.0199 0.0211 0.0019
Loa Loa (eye worm) integrin alpha pat-2 0.0471 0.1002 0.1544
Schistosoma mansoni cathepsin D (A01 family) 0.0425 0.0866 0.0866
Plasmodium vivax aspartyl proteinase, putative 0.0199 0.0211 0.0325
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0269 0.0414 0.0639
Brugia malayi Calcitonin receptor-like protein seb-1 0.0294 0.0487 0.075
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0269 0.0414 0.0639
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.1123 0.2894 0.446
Plasmodium vivax aspartyl proteinase, putative 0.0237 0.032 0.0493
Trichomonas vaginalis conserved hypothetical protein 0.1123 0.2894 1
Loa Loa (eye worm) hypothetical protein 0.0201 0.0216 0.0334
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0129 0.0007 0.0011
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.0499 0.1082 0.1667
Plasmodium vivax aspartyl protease, putative 0.0199 0.0211 0.0325
Schistosoma mansoni integrin alpha 0.0306 0.052 0.052
Loa Loa (eye worm) matrixin family protein 0.0433 0.0889 0.137
Echinococcus granulosus thymidylate synthase 0.236 0.6488 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0199 0.0211 0.0211
Onchocerca volvulus Cell death protein 3 homolog 0.025 0.0358 0.0252
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.0499 0.1082 0.1667
Schistosoma mansoni hypothetical protein 0.0277 0.0436 0.0436
Loa Loa (eye worm) hypothetical protein 0.0199 0.0211 0.0325
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.0499 0.1082 0.1667
Plasmodium falciparum plasmepsin IX 0.0278 0.0441 0.0679
Loa Loa (eye worm) hypothetical protein 0.0237 0.032 0.0493
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.0499 0.1082 0.1667
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.236 0.6488 1
Loa Loa (eye worm) hypothetical protein 0.0195 0.0199 0.0307
Brugia malayi Matrixin family protein 0.0195 0.0199 0.0307
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.236 0.6488 1
Echinococcus granulosus kelch ECH associated protein 1 0.0276 0.0435 0.067
Echinococcus multilocularis kelch ECH associated protein 1 0.0276 0.0435 0.067
Echinococcus granulosus caspase 3 0.0152 0.0072 0.0112
Echinococcus granulosus kelch ECH associated protein 1 like 0.0276 0.0435 0.067
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.0499 0.1082 0.1667
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0709 0.1693 0.2609
Brugia malayi aspartic protease BmAsp-2, identical 0.0199 0.0211 0.0325
Brugia malayi Matrixin family protein 0.0472 0.1002 0.1545
Echinococcus multilocularis kelch ECH associated protein 1 0.0276 0.0435 0.067
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0199 0.0211 0.0211
Schistosoma mansoni caspase-7 (C14 family) 0.0278 0.044 0.044
Echinococcus multilocularis caspase 0.0278 0.044 0.0679
Toxoplasma gondii aspartyl protease ASP1 0.0237 0.032 0.0493
Toxoplasma gondii aspartyl protease 0.0199 0.0211 0.0325
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0499 0.1082 0.1667
Echinococcus multilocularis thymidylate synthase 0.236 0.6488 1
Loa Loa (eye worm) matrix metalloproteinase 0.0195 0.0199 0.0307
Schistosoma mansoni hypothetical protein 0.0277 0.0437 0.0437
Echinococcus multilocularis integrin alpha ps 0.0137 0.003 0.0047
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.0421 0.0854 0.2952
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.0421 0.0854 0.122
Loa Loa (eye worm) hypothetical protein 0.025 0.0358 0.0551
Brugia malayi ribonucleoside-diphosphate reductase large chain, putative 0.0499 0.1082 0.1667
Plasmodium falciparum plasmepsin V 0.0199 0.0211 0.0325
Plasmodium vivax plasmepsin IV, putative 0.0237 0.032 0.0493
Brugia malayi Matrixin family protein 0.0195 0.0199 0.0307
Toxoplasma gondii aspartyl protease ASP3 0.0278 0.0441 0.0679
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0269 0.0414 0.0639
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.0421 0.0854 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0433 0.0889 0.1098
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0269 0.0414 0.0639
Plasmodium falciparum plasmepsin VIII, putative 0.0199 0.0211 0.0325
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0199 0.0211 0.0211
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0294 0.0487 0.075
Plasmodium falciparum plasmepsin VI 0.0237 0.032 0.0493
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0278 0.044 0.0679
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0237 0.032 0.0493
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.0499 0.1082 0.5
Brugia malayi hypothetical protein 0.0199 0.0211 0.0325
Loa Loa (eye worm) hypothetical protein 0.0231 0.0304 0.0469
Brugia malayi Integrin alpha pat-2 precursor 0.0306 0.052 0.0802
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0199 0.0211 0.0211
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.236 0.6488 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.00000000029 M In vitro inhibitory activity of the compound was evaluated against angiotensin converting enzyme from rabbit in bovine buffered base ChEMBL. No reference
IC50 (binding) = 0.00000000029 M In vitro inhibitory activity of the compound was evaluated against angiotensin converting enzyme from rabbit in bovine buffered base 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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