Detailed information for compound 1767194

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 589.533 | Formula: C28H30Cl2N4O4S
  • H donors: 3 H acceptors: 4 LogP: 4.28 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C1CCCN1C(=O)C(NS(=O)(=O)Cc1ccccc1)Cc1ccc(c(c1)Cl)Cl)NCc1ccc(cc1)N
  • InChi: 1S/C28H30Cl2N4O4S/c29-23-13-10-21(15-24(23)30)16-25(33-39(37,38)18-20-5-2-1-3-6-20)28(36)34-14-4-7-26(34)27(35)32-17-19-8-11-22(31)12-9-19/h1-3,5-6,8-13,15,25-26,33H,4,7,14,16-18,31H2,(H,32,35)
  • InChiKey: WOQBLVJNTIATHT-UHFFFAOYSA-N  


Substructure search Similarity search

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

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
Echinococcus multilocularis lamin 0.0027 0.1002 0.225
Echinococcus multilocularis musashi 0.0027 0.1002 0.225
Brugia malayi MAP kinase sur-1 0.005 0.3279 0.3279
Onchocerca volvulus 0.0021 0.0497 0.0497
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.3279 1
Brugia malayi TAR-binding protein 0.0062 0.4454 0.4454
Schistosoma mansoni tar DNA-binding protein 0.0062 0.4454 0.4454
Trichomonas vaginalis CMGC family protein kinase 0.005 0.3279 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0.3279 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0497 0.0497
Echinococcus granulosus tissue type plasminogen activator 0.0021 0.0497 0.1115
Loa Loa (eye worm) hypothetical protein 0.0026 0.0955 0.0955
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.1002 0.1002
Brugia malayi Kringle domain containing protein 0.0021 0.0497 0.0497
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.4454 0.4454
Onchocerca volvulus 0.0106 0.8711 0.8711
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0.3279 1
Brugia malayi intermediate filament protein 0.0027 0.1002 0.1002
Toxoplasma gondii kringle domain-containing protein 0.0021 0.0497 0.1515
Trichomonas vaginalis CMGC family protein kinase 0.005 0.3279 0.5
Echinococcus granulosus mitogen activated protein kinase 0.005 0.3279 0.736
Echinococcus multilocularis mitogen activated protein kinase 3 0.005 0.3279 0.736
Schistosoma mansoni lamin 0.0027 0.1002 0.1002
Echinococcus multilocularis tissue type plasminogen activator 0.0021 0.0497 0.1115
Onchocerca volvulus 0.012 1 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0.3279 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.4454 0.4454
Schistosoma mansoni intermediate filament proteins 0.0027 0.1002 0.1002
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.005 0.3279 0.3279
Plasmodium falciparum cysteine repeat modular protein 1 0.0021 0.0497 0.5
Loa Loa (eye worm) intermediate filament protein 0.0027 0.1002 0.1002
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.4454 0.4454
Brugia malayi Protein kinase domain containing protein 0.0021 0.0497 0.0497
Brugia malayi RNA binding protein 0.0062 0.4454 0.4454
Trichomonas vaginalis CMGC family protein kinase 0.005 0.3279 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.4454 0.4454
Echinococcus granulosus lamin 0.0027 0.1002 0.225
Echinococcus multilocularis mitogen activated protein kinase 0.005 0.3279 0.736
Schistosoma mansoni serine/threonine protein kinase 0.005 0.3279 0.3279
Onchocerca volvulus 0.0027 0.1002 0.1002
Onchocerca volvulus 0.0027 0.1002 0.1002
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0.3279 1
Schistosoma mansoni lamin 0.0027 0.1002 0.1002
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.1002 0.1002
Loa Loa (eye worm) RNA binding protein 0.0062 0.4454 0.4454
Giardia lamblia Kinase, CMGC MAPK 0.005 0.3279 0.5
Echinococcus granulosus tar DNA binding protein 0.0062 0.4454 1
Echinococcus multilocularis tar DNA binding protein 0.0062 0.4454 1
Trichomonas vaginalis CMGC family protein kinase 0.005 0.3279 0.5
Echinococcus granulosus lamin dm0 0.0027 0.1002 0.225
Schistosoma mansoni tar DNA-binding protein 0.0062 0.4454 0.4454
Loa Loa (eye worm) TAR-binding protein 0.0062 0.4454 0.4454
Schistosoma mansoni tar DNA-binding protein 0.0062 0.4454 0.4454
Echinococcus granulosus intermediate filament protein 0.0027 0.1002 0.225
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 1 1
Loa Loa (eye worm) TK/ROR protein kinase 0.0021 0.0497 0.0497
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.012 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.005 0.3279 0.736
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0.3279 1
Echinococcus multilocularis lamin dm0 0.0027 0.1002 0.225
Schistosoma mansoni hypothetical protein 0.0021 0.0497 0.0497
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0.3279 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0021 0.0497 0.5
Trypanosoma brucei protein kinase, putative 0.005 0.3279 0.5
Loa Loa (eye worm) hypothetical protein 0.012 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0.3279 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.1002 0.1002

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 8 Inhibition of thrombin (unknown origin) ChEMBL. 23627295

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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