Detailed information for compound 269993

Basic information

Technical information
  • TDR Targets ID: 269993
  • Name: methyl 3-(3-carbamimidoylphenyl)-5-[4-(methan esulfonamido)phenyl]pentanoate
  • MW: 403.495 | Formula: C20H25N3O4S
  • H donors: 2 H acceptors: 3 LogP: 2.23 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CC(c1cccc(c1)C(=N)N)CCc1ccc(cc1)NS(=O)(=O)C
  • InChi: 1S/C20H25N3O4S/c1-27-19(24)13-16(15-4-3-5-17(12-15)20(21)22)9-6-14-7-10-18(11-8-14)23-28(2,25)26/h3-5,7-8,10-12,16,23H,6,9,13H2,1-2H3,(H3,21,22)
  • InChiKey: JRVSMBQXSSFFJC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(3-carbamimidoylphenyl)-5-[4-(methanesulfonamido)phenyl]pentanoic acid methyl ester
  • methyl 3-(3-carbamimidoylphenyl)-5-[4-(methylsulfonylamino)phenyl]pentanoate
  • 3-(3-amidinophenyl)-5-[4-(methanesulfonamido)phenyl]valeric acid methyl ester
  • methyl 3-(3-carbamimidoylphenyl)-5-(4-methanesulfonamidophenyl)pentanoate
  • 3-(3-carbamimidoylphenyl)-5-(4-methanesulfonamidophenyl)pentanoic acid methyl ester
  • 3-(3-amidinophenyl)-5-(4-methanesulfonamidophenyl)valeric acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor X Starlite/ChEMBL References
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens protease, serine, 1 (trypsin 1) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Brugia malayi Trypsin family protein Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma japonicum ko:K09639 transmembrane protease, serine 8, putative Get druggable targets OG5_126639 All targets in OG5_126639
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) Get druggable targets OG5_126639 All targets in OG5_126639
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126639 All targets in OG5_126639
Onchocerca volvulus Get druggable targets OG5_126639 All targets in OG5_126639
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein protease, serine, 1 (trypsin 1) 247 aa 287 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0167 0.022 0.0841
Brugia malayi Hemopexin family protein 0.0194 0.0423 0.1613
Loa Loa (eye worm) hypothetical protein 0.0492 0.2621 0.2621
Loa Loa (eye worm) hypothetical protein 0.0444 0.2267 0.2267
Loa Loa (eye worm) hypothetical protein 0.0179 0.0312 0.0312
Onchocerca volvulus Arrow homolog 0.0444 0.2267 1
Onchocerca volvulus 0.0185 0.0355 0.1567
Brugia malayi Fibulin-1 precursor 0.0492 0.2621 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.0355 0.0355
Brugia malayi Zinc metalloproteinase toh-2 precursor 0.0185 0.0355 0.1356
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0498 0.2666 0.0061
Onchocerca volvulus Matrilysin homolog 0.0304 0.1232 0.5434
Brugia malayi astacin protease protein 30 0.0185 0.0355 0.1356
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0444 0.2267 0.8649
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0245 0.0796 0.0796
Toxoplasma gondii calcium binding egf domain-containing protein 0.0492 0.2621 0.5
Loa Loa (eye worm) hypothetical protein 0.0444 0.2267 0.2267
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0492 0.2621 0.2621
Toxoplasma gondii calcium binding egf domain-containing protein 0.0492 0.2621 0.5
Schistosoma mansoni hypothetical protein 0.0194 0.0423 0.0423
Brugia malayi Calcium binding EGF domain containing protein 0.0179 0.0312 0.1189
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0444 0.2267 0.2267
Loa Loa (eye worm) hypothetical protein 0.0617 0.3544 0.3544
Loa Loa (eye worm) hypothetical protein 0.1431 0.9557 0.9557
Echinococcus multilocularis Tolloid protein 1 0.1491 1 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0498 0.2666 0.0061
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.1491 1 1
Loa Loa (eye worm) zinc metalloproteinase toh-2 0.0185 0.0355 0.0355
Loa Loa (eye worm) DPY-31 protein 0.0185 0.0355 0.0355
Brugia malayi Matrixin family protein 0.0331 0.1434 0.5472
Loa Loa (eye worm) matrixin family protein 0.0331 0.1434 0.1434
Onchocerca volvulus 0.0194 0.0423 0.1865
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0167 0.022 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.022 0.022
Loa Loa (eye worm) matrixin family protein 0.0304 0.1232 0.1232
Brugia malayi zinc metalloproteinase toh-2 precursor 0.0185 0.0355 0.1356
Onchocerca volvulus Putative cubilin 0.0179 0.0312 0.1375
Loa Loa (eye worm) bone morphogenetic protein 1b 0.1491 1 1
Mycobacterium ulcerans hydrolase 0.0167 0.022 0.5
Loa Loa (eye worm) AStacin protease 0.0922 0.5799 0.5799
Brugia malayi Nematode astacin protease protein 30 0.0185 0.0355 0.1356
Brugia malayi Nematode astacin protease protein 30 0.0185 0.0355 0.1356
Schistosoma mansoni egf-like domain protein 0.0444 0.2267 0.2267
Mycobacterium leprae PROBABLE HYDROLASE 0.0167 0.022 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.0492 0.2621 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0138 0.0011 0.0011
Onchocerca volvulus Matrix metalloproteinase homolog 0.0304 0.1232 0.5434

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 110 nM In vitro inhibition of trypsin ChEMBL. 9438022
Ki (binding) = 110 nM In vitro inhibition of trypsin ChEMBL. 9438022
Ki (binding) = 654 nM In vitro inhibition of Coagulation factor X ChEMBL. 9438022
Ki (binding) = 654 nM In vitro inhibition of Coagulation factor X ChEMBL. 9438022
Ki (binding) = 3100 nM In vitro inhibition of thrombin ChEMBL. 9438022
Ki (binding) = 3100 nM In vitro inhibition of thrombin ChEMBL. 9438022

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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