Detailed information for compound 168061

Basic information

Technical information
  • TDR Targets ID: 168061
  • Name: (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3 -chlorophenyl)methyl]pyrrolidine-2-carboxamid e
  • MW: 385.887 | Formula: C21H24ClN3O2
  • H donors: 2 H acceptors: 2 LogP: 2.79 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N
  • InChi: 1S/C21H24ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
  • InChiKey: CJHLRGCXPGIPCB-MOPGFXCFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-1-[(2R)-2-amino-3-phenyl-propanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
  • (2S)-1-[(2R)-2-amino-1-oxo-3-phenylpropyl]-N-[(3-chlorophenyl)methyl]-2-pyrrolidinecarboxamide
  • (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
  • (2S)-1-[(2R)-2-amino-3-phenyl-propanoyl]-N-(3-chlorobenzyl)pyrrolidine-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL 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
Loa Loa (eye worm) hypothetical protein 0.0167 0.1771 1
Trichomonas vaginalis cdc25b, putative 0.0167 0.1771 0.5
Schistosoma mansoni m-phase inducer phosphatase(cdc25) 0.0167 0.1771 0.5
Entamoeba histolytica rodhanase-like domain containing protein 0.0167 0.1771 0.5
Trichomonas vaginalis m-phase inducer phosphatase, putative 0.0167 0.1771 0.5
Trichomonas vaginalis cdc25c, putative 0.0167 0.1771 0.5
Onchocerca volvulus 0.0167 0.1771 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0228 1 0.5
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0167 0.1771 0.5
Entamoeba histolytica rodhanase-like domain containing protein 0.0167 0.1771 0.5
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0167 0.1771 0.5
Onchocerca volvulus 0.0167 0.1771 0.5
Trichomonas vaginalis mitotic inducer phosphatase CDC25, putative 0.0167 0.1771 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.1771 1
Trichomonas vaginalis cdc25b, putative 0.0167 0.1771 0.5
Entamoeba histolytica rodhanase-like domain containing protein 0.0167 0.1771 0.5
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0228 1 0.5
Echinococcus multilocularis m phase inducer phosphatase(cdc25) 0.0167 0.1771 0.5
Onchocerca volvulus 0.0167 0.1771 0.5
Brugia malayi Rhodanese-like domain containing protein 0.0167 0.1771 0.5
Onchocerca volvulus 0.0167 0.1771 0.5
Trichomonas vaginalis m-phase inducer phosphatase, putative 0.0167 0.1771 0.5
Echinococcus granulosus m phase inducer phosphatasecdc25 0.0167 0.1771 0.5
Brugia malayi Rhodanese-like domain containing protein 0.0167 0.1771 0.5

Activities

Activity type Activity value Assay description Source Reference
2x APTT (functional) uM Concentration needed to double the activated partial thromboplastin time in human plasma ChEMBL. 14505652
2x APTT (functional) ND 0 uM Concentration needed to double the activated partial thromboplastin time in human plasma ChEMBL. 14505652
Ki (binding) = 250 nM Inhibitory potency against human thrombin ChEMBL. 15163182
Ki (binding) = 250 nM Inhibitory constant evaluated against thrombin (Factor IIa) ChEMBL. 14505652
Ki (binding) = 250 nM Inhibitory potency against human thrombin ChEMBL. 15163182
Ki (binding) = 250 nM Inhibitory constant evaluated against thrombin (Factor IIa) ChEMBL. 14505652
Ki (binding) = 89000 nM Inhibitory constant evaluated against trypsin ChEMBL. 14505652
Ki (binding) = 89000 nM Inhibitory constant evaluated against trypsin ChEMBL. 14505652
Selectivity ratio (binding) = 356 Ratio of inhibitory constant evaluated against trypsin to that of thrombin (Factor IIa) ChEMBL. 14505652

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

2 literature references were collected for this gene.

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