Detailed information for compound 1048010

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 507.456 | Formula: C24H32Cl2N6O2
  • H donors: 1 H acceptors: 1 LogP: 3.92 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCn1c(COc2ccc(cc2)OC2CCN(CC2)C(=N)C)nc2c1ccc(c2)C(=N)N.Cl.Cl
  • InChi: 1S/C24H30N6O2.2ClH/c1-3-30-22-9-4-17(24(26)27)14-21(22)28-23(30)15-31-18-5-7-19(8-6-18)32-20-10-12-29(13-11-20)16(2)25;;/h4-9,14,20,25H,3,10-13,15H2,1-2H3,(H3,26,27);2*1H
  • InChiKey: JKNHXPPXKNMBCT-UHFFFAOYSA-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

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
Leishmania major 0.0657 1 0.5
Schistosoma mansoni P2X receptor subunit 0.0135 0.0732 0.0681
Echinococcus multilocularis epidermal growth factor receptor 0.0305 0.3739 0.3739
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0657 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0657 1 1
Schistosoma mansoni tyrosine kinase 0.0162 0.1203 0.1155
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0097 0.0054 0.0054
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0657 1 1
Echinococcus multilocularis p2X purinoceptor 4 0.0135 0.0732 0.0732
Echinococcus granulosus epidermal growth factor receptor 0.0305 0.3739 0.3704
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0657 1 1
Schistosoma mansoni tyrosine kinase 0.0305 0.3739 0.3704
Schistosoma mansoni P2X receptor subunit 0.0135 0.0732 0.0681
Echinococcus multilocularis epidermal growth factor receptor 0.0164 0.1233 0.1233
Echinococcus granulosus p2X purinoceptor 4 0.0135 0.0732 0.0681
Echinococcus granulosus p2X purinoceptor 4 0.0135 0.0732 0.0681
Toxoplasma gondii fructose-bisphospatase II 0.0657 1 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0164 0.1233 0.1185
Echinococcus multilocularis p2X purinoceptor 4 0.0135 0.0732 0.0732
Schistosoma mansoni tyrosine kinase 0.0164 0.1233 0.1185
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0657 1 1
Schistosoma mansoni P2X receptor subunit 0.0135 0.0732 0.0681
Loa Loa (eye worm) TK/EGFR protein kinase 0.0305 0.3739 0.3704
Schistosoma mansoni P2X receptor subunit 0.0135 0.0732 0.0681
Echinococcus multilocularis p2X purinoceptor 4 0.0135 0.0732 0.0732
Brugia malayi Furin-like cysteine rich region family protein 0.0305 0.3739 0.3704
Echinococcus granulosus p2X purinoceptor 4 0.0135 0.0732 0.0681
Schistosoma mansoni tyrosine kinase 0.0162 0.1203 0.1155
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0657 1 1
Schistosoma mansoni tyrosine kinase 0.0162 0.1203 0.1155
Schistosoma mansoni tyrosine kinase 0.0164 0.1233 0.1185
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0657 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0164 0.1233 0.1185
Echinococcus multilocularis insulin receptor 0.0097 0.0054 0.0054

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.4 uM Inhibitory concentration against human Coagulation factor X ChEMBL. 15261287
IC50 (binding) > 10 uM Inhibitory concentration against Coagulation factor II ChEMBL. 15261287

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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