Detailed information for compound 1829970

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 509.516 | Formula: C27H23N7O4
  • H donors: 2 H acceptors: 5 LogP: 2.89 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C1CC1)Nc1cn2c(n1)ccc(n2)Oc1ccc(cc1)NC(=O)c1cn(n(c1=O)c1ccccc1)C
  • InChi: 1S/C27H23N7O4/c1-32-15-21(27(37)34(32)19-5-3-2-4-6-19)26(36)28-18-9-11-20(12-10-18)38-24-14-13-23-29-22(16-33(23)31-24)30-25(35)17-7-8-17/h2-6,9-17H,7-8H2,1H3,(H,28,36)(H,30,35)
  • InChiKey: KMSULJIFXXDZAE-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 MET proto-oncogene, receptor tyrosine kinase Starlite/ChEMBL References
Homo sapiens kinase insert domain receptor 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_130320 All targets in OG5_130320
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
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 granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0213 0.0399
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0029 0.1005 0.1885
Brugia malayi plexin A 0.0025 0.078 0.078
Onchocerca volvulus 0.0029 0.1005 0.0511
Schistosoma mansoni plexin 0.0012 0.0053 0.0099
Chlamydia trachomatis deubiquitinase/deneddylase Dub2 0.0029 0.1005 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0558 0.0558
Echinococcus granulosus sentrin specific protease 1 0.0103 0.5332 1
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0029 0.1005 0.1005
Echinococcus granulosus twitchin 0.0014 0.0166 0.0312
Echinococcus granulosus sentrin specific protease 7 0.0029 0.1005 0.1885
Loa Loa (eye worm) hypothetical protein 0.0103 0.5332 0.5332
Entamoeba histolytica Ulp1 protease family, C-terminal catalytic domain containing protein 0.0103 0.5332 1
Echinococcus granulosus sentrin specific protease 8 0.0029 0.1005 0.1885
Echinococcus multilocularis sentrin specific protease 7 0.0029 0.1005 0.1885
Echinococcus multilocularis neuroglian 0.0014 0.0166 0.0312
Trypanosoma cruzi hypothetical protein 0.0029 0.1005 0.5
Leishmania major SUMO1/Ulp2, putative,cysteine peptidase, Clan CA, family C48, putative 0.0029 0.1005 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0213 0.0213
Schistosoma mansoni nephrin 0.0014 0.0166 0.0312
Echinococcus multilocularis sentrin specific protease 1 0.0103 0.5332 1
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0029 0.1005 0.1005
Trichomonas vaginalis Clan CE, family C48, Ulp1-like cysteine peptidase 0.0103 0.5332 1
Plasmodium falciparum sentrin-specific protease 1 0.0103 0.5332 0.5
Onchocerca volvulus Tyrosine kinase homolog 0.0172 0.9302 1
Schistosoma mansoni hypothetical protein 0.0012 0.0053 0.0099
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0103 0.5332 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C48, putative 0.0029 0.1005 0.5
Brugia malayi Plexin repeat family protein 0.0021 0.0558 0.0558
Loa Loa (eye worm) hypothetical protein 0.0012 0.0053 0.0053
Echinococcus multilocularis sentrin specific protease 8 0.0029 0.1005 0.1885
Loa Loa (eye worm) Ulp1 protease 0.0029 0.1005 0.1005
Toxoplasma gondii Ulp1 protease family, C-terminal catalytic domain-containing protein 0.0103 0.5332 1
Schistosoma mansoni cell adhesion molecule 0.0015 0.0213 0.0399
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0103 0.5332 0.5332
Giardia lamblia Sentrin specific protease, putative 0.0029 0.1005 0.5
Echinococcus multilocularis plexin a4 0.0025 0.078 0.1463
Loa Loa (eye worm) hypothetical protein 0.0018 0.0379 0.0379
Plasmodium vivax sentrin-specific protease 1, putative 0.0103 0.5332 1
Echinococcus granulosus roundabout 2 0.0018 0.0379 0.0711
Loa Loa (eye worm) Ulp1 protease 0.0029 0.1005 0.1005
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0103 0.5332 1
Trypanosoma brucei SUMO1/Ulp2, putative 0.0029 0.1005 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0379 0.0379
Chlamydia trachomatis deubiquitinase/deneddylase Dub1 0.0029 0.1005 0.5
Brugia malayi Ulp1 protease family, C-terminal catalytic domain containing protein 0.0029 0.1005 0.1005
Loa Loa (eye worm) hypothetical protein 0.0029 0.1005 0.1005
Schistosoma mansoni plexin 0.0021 0.0558 0.1047
Echinococcus multilocularis roundabout 2 0.0018 0.0379 0.0711
Loa Loa (eye worm) hypothetical protein 0.0029 0.1005 0.1005
Schistosoma mansoni family C48 unassigned peptidase (C48 family) 0.0029 0.1005 0.1885
Echinococcus granulosus neuroglian 0.0014 0.0166 0.0312
Onchocerca volvulus 0.0167 0.9017 0.9674
Loa Loa (eye worm) plexin A 0.0025 0.078 0.078
Echinococcus granulosus plexin a4 0.0025 0.078 0.1463
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0184 1 1
Trypanosoma cruzi SUMO1/Ulp2, putative 0.0029 0.1005 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.2 nM Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 2 uM of ATP addition measured after 20 mins by AlphaScreen assay ChEMBL. 24216091
IC50 (binding) = 7.1 nM Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 10 uM of ATP addition measured after 10 mins by AlphaScreen assay ChEMBL. 24216091
IC50 (binding) = 20 nM Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 10 mins by AlphaScreen assay ChEMBL. 24216091
IC50 (binding) = 26 nM Inhibition of N-terminal FLAG-tagged VEGFR2 cytoplasmic domain (790 to 1356) (unknown origin) expressed in baculovirus expression system using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 1000 uM of ATP addition measured after 10 mins by AlphaScreen assay ChEMBL. 24216091
IC50 (functional) = 210 nM Cytotoxicity against VEGF-stimulated HUVEC assessed as growth inhibition after 120 hrs by CCK-8 assay ChEMBL. 24216091
IC50 (binding) = 330 nM Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 60 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay ChEMBL. 24216091
IC50 (binding) = 4400 nM Inhibition of c-Met (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate preincubated for 5 mins followed by 1000 uM of ATP addition measured after 20 mins by AlphaScreen assay ChEMBL. 24216091
Ratio IC50 (binding) > 1000 Ratio of IC50 for c-Met (unknown origin) in presence of 1000 uM of ATP to IC50 for c-Met (unknown origin) in presence of 2 uM of ATP ChEMBL. 24216091

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24216091

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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