Detailed information for compound 80868

Basic information

Technical information
  • TDR Targets ID: 80868
  • Name: 3-[(E)-2-[5-chloro-2-(diaminomethylideneamino )pyridin-3-yl]ethenyl]benzoic acid
  • MW: 316.742 | Formula: C15H13ClN4O2
  • H donors: 3 H acceptors: 3 LogP: 2.3 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=N)Nc1ncc(cc1/C=C/c1cccc(c1)C(=O)O)Cl
  • InChi: 1S/C15H13ClN4O2/c16-12-7-10(13(19-8-12)20-15(17)18)5-4-9-2-1-3-11(6-9)14(21)22/h1-8H,(H,21,22)(H4,17,18,19,20)/b5-4+
  • InChiKey: SOQIBKKMTTVYPH-SNAWJCMRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(E)-2-(5-chloro-2-guanidino-3-pyridyl)vinyl]benzoic acid
  • 3-[(E)-2-[2-[bis(azanyl)methylideneamino]-5-chloro-pyridin-3-yl]ethenyl]benzoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens plasminogen activator, urokinase 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus Mastin plasminogen activator, urokinase 414 aa 340 aa 24.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.2401 1 1
Toxoplasma gondii kringle domain-containing protein 0.0035 0.0053 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0035 0.0053 0.3251
Brugia malayi Protein kinase domain containing protein 0.0035 0.0053 0.2917
Schistosoma mansoni lipoxygenase 0.0064 0.0172 0.9426
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0066 0.0183 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0066 0.0183 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0064 0.0172 0.9426
Schistosoma mansoni hypothetical protein 0.0035 0.0053 0.2917
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.2401 1 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0066 0.0183 1
Echinococcus granulosus tissue type plasminogen activator 0.0035 0.0053 0.2917
Echinococcus multilocularis tissue type plasminogen activator 0.0035 0.0053 0.2917
Mycobacterium ulcerans isocitrate lyase AceAb 0.2401 1 1
Mycobacterium ulcerans isocitrate lyase Icl 0.2401 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0053 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0035 0.0053 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0066 0.0183 1
Onchocerca volvulus 0.0035 0.0053 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0066 0.0183 1
Brugia malayi Kringle domain containing protein 0.0035 0.0053 0.2917
Loa Loa (eye worm) hypothetical protein 0.0035 0.0053 0.3251
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0064 0.0172 0.9426
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0062 0.0164 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0035 0.0053 1
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.2401 1 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) < 50 % Ability to inhibit plasmin using human plasmin (quadratech) and Chromozym-PL (boehringer) as substrate at concentration of 100 microM ChEMBL. 11755350
Inhibition (binding) < 50 % Ability to inhibit plasmin using human plasmin (quadratech) and Chromozym-PL (boehringer) as substrate at concentration of 100 microM ChEMBL. 11755350
Ki (binding) = 0.17 uM In vitro inhibition of human urokinase Plasminogen Activator. ChEMBL. 11755350
Ki (binding) = 0.17 uM In vitro inhibition of human urokinase Plasminogen Activator. ChEMBL. 11755350
Ki (binding) = 52 uM Ability to inhibit tissue plasminogen activator (quadratech) and S-2444 as substrate ChEMBL. 11755350
Ki (binding) = 52 uM Ability to inhibit tissue plasminogen activator (quadratech) and S-2444 as substrate ChEMBL. 11755350

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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