Detailed information for compound 413893

Basic information

Technical information
  • TDR Targets ID: 413893
  • Name: (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulf onylamino]-2-oxopyrrolidin-1-yl]-N-(2-piperid in-1-ylethyl)-N-propan-2-ylpropanamide
  • MW: 549.125 | Formula: C27H37ClN4O4S
  • H donors: 1 H acceptors: 4 LogP: 4.07 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc2c(c1)ccc(c2)S(=O)(=O)N[C@H]1CCN(C1=O)[C@H](C(=O)N(C(C)C)CCN1CCCCC1)C
  • InChi: 1S/C27H37ClN4O4S/c1-19(2)31(16-15-30-12-5-4-6-13-30)26(33)20(3)32-14-11-25(27(32)34)29-37(35,36)24-10-8-21-17-23(28)9-7-22(21)18-24/h7-10,17-20,25,29H,4-6,11-16H2,1-3H3/t20-,25-/m0/s1
  • InChiKey: XDQOHEUNOFFJAQ-CPJSRVTESA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[(3S)-3-[(6-chloro-2-naphthyl)sulfonylamino]-2-oxo-pyrrolidin-1-yl]-N-isopropyl-N-[2-(1-piperidyl)ethyl]propanamide
  • (2S)-2-[(3S)-3-[(6-chloro-2-naphthyl)sulfonylamino]-2-oxo-1-pyrrolidinyl]-N-isopropyl-N-[2-(1-piperidyl)ethyl]propanamide
  • (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxo-pyrrolidin-1-yl]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-propanamide
  • (2S)-2-[(3S)-3-[(6-chloro-2-naphthyl)sulfonylamino]-2-keto-pyrrolidino]-N-isopropyl-N-(2-piperidinoethyl)propionamide
  • (2S)-2-[(3S)-3-[(6-chloro-2-naphthyl)sulfonylamino]-2-keto-pyrrolidin-1-yl]-N-isopropyl-N-(2-piperidinoethyl)propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor X 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) kinesin-like protein KLP2 0.0573 0.1274 1
Schistosoma mansoni kinesin eg-5 0.0573 0.1274 0.1465
Toxoplasma gondii kinesin motor domain-containing protein 0.0573 0.1274 1
Schistosoma mansoni hypothetical protein 0.3839 0.8697 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0008 0.0065
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0043 0.0069 0.0069
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0043 0.0069 0.0545
Entamoeba histolytica kinesin, putative 0.0573 0.1274 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0043 0.0069 0.0069
Brugia malayi Fibulin-1 precursor 0.0016 0.0008 0.0065
Loa Loa (eye worm) hypothetical protein 0.0037 0.0057 0.0444
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.0078 0.009
Echinococcus multilocularis fibrillin 1 0.0016 0.0008 0.0008
Schistosoma mansoni egf-like domain protein 0.0016 0.0008 0.001
Plasmodium falciparum kinesin-5 0.0573 0.1274 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0008 0.0065
Brugia malayi Calcium binding EGF domain containing protein 0.0016 0.0008 0.0065
Loa Loa (eye worm) hypothetical protein 0.0016 0.0008 0.0065
Giardia lamblia Kinesin-5 0.0573 0.1274 0.5
Echinococcus multilocularis Tolloid protein 1 0.0016 0.0008 0.0008
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0016 0.0008 0.0065
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0016 0.0008 0.001
Echinococcus multilocularis kinesin family 1 0.4413 1 1
Onchocerca volvulus Arrow homolog 0.0016 0.0008 0.5
Echinococcus granulosus Tolloid protein 1 0.0016 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0016 0.0008 0.0065
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.0063 0.5
Echinococcus granulosus laminin 0.0016 0.0008 0.0008
Brugia malayi Kinesin motor domain containing protein 0.0573 0.1274 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0043 0.0069 0.0545
Echinococcus multilocularis laminin 0.0016 0.0008 0.0008
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0016 0.0008 0.0065
Plasmodium vivax kinesin-5 0.0573 0.1274 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.0063 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0008 0.0065
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0016 0.0008 0.0065
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.0078 0.009
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0016 0.0008 0.0065

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2 nM Inhibition of human factor 10a ChEMBL. 16982190
Ki (binding) = 2 nM Inhibition of human factor 10a ChEMBL. 16982190
PT (functional) = 1.7 uM Anticoagulant potency in human plasma by prothrombin time assay ChEMBL. 16982190

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

1 literature reference was collected for this gene.

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