Detailed information for compound 341195

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.846 | Formula: C24H16ClFN2O4
  • H donors: 2 H acceptors: 4 LogP: 4.88 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1F)c1oc2c(n1)cc(cc2)CC(=O)O)/C=C/c1cccc(c1)Cl
  • InChi: 1S/C24H16ClFN2O4/c25-17-3-1-2-14(10-17)5-9-22(29)27-19-7-6-16(13-18(19)26)24-28-20-11-15(12-23(30)31)4-8-21(20)32-24/h1-11,13H,12H2,(H,27,29)(H,30,31)/b9-5+
  • InChiKey: CSQMTMHPEICAIJ-WEVVVXLNSA-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 heparanase 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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0018 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0018 0.0015 1
Echinococcus granulosus Mastin 0.0018 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 1
Giardia lamblia GTOR 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.0015 1
Echinococcus multilocularis transmembrane protease serine 3 0.0018 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0018 0.0015 1
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0018 0.0015 0.0015
Schistosoma mansoni cercarial elastase (S01 family) 0.0018 0.0015 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 1
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0018 0.0015 0.0015
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Echinococcus multilocularis enteropeptidase 0.0018 0.0015 0.0015
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Echinococcus granulosus enteropeptidase 0.0018 0.0015 0.0015
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0018 0.0015 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0018 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0018 0.0015 1
Schistosoma mansoni hypothetical protein 0.0018 0.0015 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0018 0.0015 1
Onchocerca volvulus 0.0018 0.0015 0.5
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0258 1 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0018 0.0015 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0018 0.0015 1
Brugia malayi Trypsin family protein 0.0018 0.0015 1
Brugia malayi Trypsin-like protease protein 5 0.0018 0.0015 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0018 0.0015 1
Brugia malayi hypothetical protein 0.0018 0.0015 1
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0018 0.0015 0.0015
Schistosoma mansoni cercarial elastase (S01 family) 0.0018 0.0015 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0018 0 0.5
Leishmania major hypothetical protein, conserved 0.0094 0.3155 1
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0018 0.0015 0.0015
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0018 0.0015 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0018 0.0015 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.009 0.3011 1
Brugia malayi Trypsin family protein 0.0018 0.0015 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Loa Loa (eye worm) trypsin family protein 0.0018 0.0015 1
Mycobacterium ulcerans hypothetical protein 0.0018 0.0015 0.5
Onchocerca volvulus 0.0018 0.0015 0.5
Onchocerca volvulus 0.0018 0.0015 0.5
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0018 0 0.5
Echinococcus multilocularis glycoprotein Antigen 5 0.0018 0.0015 0.0015
Onchocerca volvulus 0.0018 0.0015 0.5
Brugia malayi Trypsin family protein 0.0018 0.0015 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0018 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0018 0.0015 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Toxoplasma gondii target of rapamycin (TOR), putative 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Echinococcus granulosus glycoprotein Antigen 5 0.0018 0.0015 0.0015
Echinococcus multilocularis Mastin 0.0018 0.0015 0.0015
Schistosoma mansoni cercarial elastase (S01 family) 0.0018 0.0015 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0018 0.0015 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0018 0.0015 1
Echinococcus granulosus transmembrane protease serine 3 0.0018 0.0015 0.0015
Schistosoma mansoni cercarial elastase (S01 family) 0.0018 0.0015 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 1
Onchocerca volvulus 0.0018 0.0015 0.5
Onchocerca volvulus 0.0018 0.0015 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0018 0.0015 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0018 0.0015 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Brugia malayi Trypsin family protein 0.0018 0.0015 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0018 0.0015 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0015 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0018 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.16 Inhibition of heparanase ChEMBL. 17602800
IC50 (binding) = 0.7 uM In vitro inhibitory concentration against human Heparanase ChEMBL. 15837312
IC50 (binding) = 0.7 uM In vitro inhibitory concentration against human Heparanase ChEMBL. 15837312
IC50 (functional) = 7.5 uM In vitro anti-angiogenic activity of the compound was determined in Human endothelial cells ChEMBL. 15837312

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

2 literature references were collected for this gene.

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