Detailed information for compound 278395

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 386.446 | Formula: C23H22N4O2
  • H donors: 3 H acceptors: 2 LogP: 2.7 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H](c1ccccc1)NC(=O)c1cccc(c1)C(=N)N)NCc1ccccc1
  • InChi: 1S/C23H22N4O2/c24-21(25)18-12-7-13-19(14-18)22(28)27-20(17-10-5-2-6-11-17)23(29)26-15-16-8-3-1-4-9-16/h1-14,20H,15H2,(H3,24,25)(H,26,29)(H,27,28)/t20-/m1/s1
  • InChiKey: QECWDDCSLZBFTF-HXUWFJFHSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor II (thrombin) Starlite/ChEMBL References
Homo sapiens coagulation factor X 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
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 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
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

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 Integrin alpha pat-2 precursor 0.155 0.6456 1
Loa Loa (eye worm) hypothetical protein 0.0855 0.3521 0.3521
Loa Loa (eye worm) hypothetical protein 0.1173 0.4861 0.4861
Echinococcus multilocularis integrin alpha 3 0.1188 0.4928 1
Echinococcus multilocularis integrin alpha ps 0.0695 0.2844 0.5772
Echinococcus granulosus integrin alpha ps 0.0333 0.1317 0.2672
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0362 0.1438 0.1438
Loa Loa (eye worm) hypothetical protein 0.0333 0.1317 0.1317
Brugia malayi Trypsin family protein 0.012 0.0416 0.0644
Loa Loa (eye worm) hypothetical protein 0.0046 0.0105 0.0105
Echinococcus multilocularis serine threonine protein kinase 0.0048 0.0112 0.0228
Echinococcus granulosus integrin alpha 3 0.1188 0.4928 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0072 0.0072
Schistosoma mansoni integrin beta subunit 0.0179 0.0666 0.1032
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0038 0.0072 0.0146
Echinococcus multilocularis integrin alpha ps 0.0695 0.2844 0.5772
Loa Loa (eye worm) integrin beta-2 0.0304 0.1194 0.1194
Brugia malayi Kelch motif family protein 0.0046 0.0105 0.0163
Echinococcus granulosus RNA directed DNA polymerase 0.0038 0.0072 0.0146
Brugia malayi Protein kinase c protein 2 0.0046 0.0103 0.0159
Schistosoma mansoni integrin alpha 0.155 0.6456 1
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0054 0.0137 0.0278
Onchocerca volvulus 0.012 0.0416 1
Toxoplasma gondii kringle domain-containing protein 0.0021 0 0.5
Echinococcus granulosus protein kinase C gamma type 0.0048 0.0112 0.0228
Loa Loa (eye worm) hypothetical protein 0.1217 0.5049 0.5049
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0046 0.0105 0.0105
Echinococcus granulosus integrin beta 2 0.0225 0.0861 0.1747
Echinococcus multilocularis RNA directed DNA polymerase 0.0038 0.0072 0.0146
Loa Loa (eye worm) hypothetical protein 0.0044 0.0097 0.0097
Echinococcus multilocularis integrin beta 2 0.0225 0.0861 0.1747
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 0.0416 0.0644
Brugia malayi Integrin beta pat-3 precursor 0.0304 0.1194 0.1849
Brugia malayi hypothetical protein 0.0046 0.0105 0.0163
Onchocerca volvulus 0.0106 0.0359 0.8644
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0021 0 0.5
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.004 0.0078 0.0078
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 0.0416 0.0644
Schistosoma mansoni integrin alpha-ps 0.0695 0.2844 0.4406
Schistosoma mansoni hypothetical protein 0.0333 0.1317 0.204
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0137 0.0213
Leishmania major hypothetical protein, conserved 0.0021 0 0.5
Echinococcus multilocularis integrin alpha ps 0.0333 0.1317 0.2672
Brugia malayi Integrin alpha cytoplasmic region family protein 0.1173 0.4861 0.753
Loa Loa (eye worm) hypothetical protein 0.012 0.0416 0.0416
Loa Loa (eye worm) hypothetical protein 0.012 0.0416 0.0416
Schistosoma mansoni integrin alpha-ps 0.0362 0.1438 0.2227
Plasmodium falciparum cysteine repeat modular protein 1 0.0021 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0054 0.0137 0.0213
Echinococcus granulosus integrin alpha ps 0.0695 0.2844 0.5772
Echinococcus granulosus Protein kinase C brain isozyme 0.0054 0.0137 0.0278
Echinococcus multilocularis fibrillin 1 0.0026 0.002 0.004

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.91 uM Binding affinity against human coagulation factor Xa ChEMBL. 11266180
Ki (binding) = 0.91 uM Binding affinity against human coagulation factor Xa ChEMBL. 11266180
Ki (binding) = 5.4 uM Binding affinity against human trypsin ChEMBL. 11266180
Ki (binding) = 5.4 uM Binding affinity against human trypsin ChEMBL. 11266180
Ki (binding) = 8.5 uM Affinity for human thrombin ChEMBL. 11266180
Ki (binding) = 8.5 uM Affinity for human thrombin ChEMBL. 11266180

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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