Detailed information for compound 69938

Basic information

Technical information
  • TDR Targets ID: 69938
  • Name: (1R)-1-N-[(4-carbamimidoylphenyl)methyl]-2-N- cyclohexylcyclopent-2-ene-1,2-dicarboxamide
  • MW: 368.473 | Formula: C21H28N4O2
  • H donors: 3 H acceptors: 2 LogP: 1.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1CCC=C1C(=O)NC1CCCCC1)NCc1ccc(cc1)C(=N)N
  • InChi: 1S/C21H28N4O2/c22-19(23)15-11-9-14(10-12-15)13-24-20(26)17-7-4-8-18(17)21(27)25-16-5-2-1-3-6-16/h8-12,16-17H,1-7,13H2,(H3,22,23)(H,24,26)(H,25,27)/t17-/m1/s1
  • InChiKey: ITIDAOUPMWXDRR-QGZVFWFLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1R)-N1-[(4-carbamimidoylphenyl)methyl]-N2-cyclohexyl-cyclopent-2-ene-1,2-dicarboxamide
  • (1R)-N1-[(4-carbamimidoylphenyl)methyl]-N2-cyclohexylcyclopent-2-ene-1,2-dicarboxamide
  • (1R)-N-(4-amidinobenzyl)-N'-cyclohexyl-cyclopent-2-ene-1,2-dicarboxamide
  • (1R)-N-[(4-carbamimidoylphenyl)methyl]-N'-cyclohexylcyclopent-2-ene-1,2-dicarboxamide
  • (1R)-N-[(4-carbamimidoylphenyl)methyl]-N'-cyclohexyl-cyclopent-2-ene-1,2-dicarboxamide

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
Schistosoma mansoni tyrosine kinase 0.008 0.3753 0.3671
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0048 0.0814 0.0692
Schistosoma mansoni tyrosine kinase 0.008 0.3677 0.3593
Echinococcus granulosus epidermal growth factor receptor 0.008 0.3753 0.3671
Schistosoma mansoni tyrosine kinase 0.008 0.3753 0.3671
Echinococcus multilocularis epidermal growth factor receptor 0.015 1 1
Echinococcus multilocularis disintegrin and metalloproteinase 0.0085 0.4146 0.4068
Echinococcus granulosus disintegrin and metalloproteinase 0.0085 0.4146 0.4068
Loa Loa (eye worm) TK/EGFR protein kinase 0.015 1 1
Onchocerca volvulus Matrilysin homolog 0.0039 0 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0048 0.0814 0.0814
Echinococcus granulosus epidermal growth factor receptor 0.015 1 1
Brugia malayi Protein kinase domain containing protein 0.0048 0.0814 0.0692
Loa Loa (eye worm) hypothetical protein 0.0056 0.1589 0.1589
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0056 0.1589 0.1478
Schistosoma mansoni tyrosine kinase 0.015 1 1
Echinococcus multilocularis 0.0046 0.0678 0.0555
Schistosoma mansoni tyrosine kinase 0.0048 0.0814 0.0692
Echinococcus multilocularis epidermal growth factor receptor 0.008 0.3753 0.3671
Loa Loa (eye worm) disintegrin family protein 0.0062 0.2064 0.2064
Onchocerca volvulus Matrix metalloproteinase homolog 0.0039 0 0.5
Schistosoma mansoni dihydroceramide desaturase 0.0085 0.4146 0.4068
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0064 0.2238 0.2135
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.008 0.3753 0.3671
Echinococcus multilocularis insulin receptor 0.0048 0.0814 0.0692
Schistosoma mansoni tyrosine kinase 0.0048 0.0814 0.0692
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0056 0.1589 0.1478
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0042 0.0248 0.0119
Brugia malayi Matrixin family protein 0.0042 0.0316 0.0187
Schistosoma mansoni tyrosine kinase 0.008 0.3677 0.3593
Echinococcus granulosus insulin receptor 0.0048 0.0814 0.0692
Schistosoma mansoni tyrosine kinase 0.008 0.3677 0.3593
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0064 0.2238 0.2135
Loa Loa (eye worm) matrixin family protein 0.0042 0.0316 0.0316
Brugia malayi Disintegrin family protein 0.0085 0.4146 0.4068
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0048 0.0814 0.0692

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.5 uM In vitro inhibitory concentration of compound against human thrombin ChEMBL. 12646027
IC50 (binding) = 1.51 uM In vitro for the inhibition of thrombin ChEMBL. 10794688
IC50 (binding) = 1.51 uM In vitro for the inhibition of thrombin ChEMBL. 10794688

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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