Detailed information for compound 1498605

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.38 | Formula: C20H16N6O2
  • H donors: 2 H acceptors: 4 LogP: 2.28 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: n1ccc(cc1)CNc1ncccc1c1nnc([nH]1)c1ccc2c(c1)OCO2
  • InChi: 1S/C20H16N6O2/c1-2-15(19(22-7-1)23-11-13-5-8-21-9-6-13)20-24-18(25-26-20)14-3-4-16-17(10-14)28-12-27-16/h1-10H,11-12H2,(H,22,23)(H,24,25,26)
  • InChiKey: ABGLJSGHTCBIRA-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 kinase insert domain receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
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
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
Brugia malayi hypothetical protein 0.011 0.1237 0.5756
Echinococcus multilocularis protoporphyrinogen oxidase 0.0835 1 1
Schistosoma mansoni amine oxidase 0.011 0.1237 0.1237
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0835 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0123 0.0381
Schistosoma mansoni Lysine-specific histone demethylase 1 0.011 0.1237 0.1237
Trypanosoma cruzi UDP-galactopyranose mutase 0.011 0.1237 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.011 0.1237 0.1197
Schistosoma mansoni cell adhesion molecule 0.0015 0.0089 0.0089
Echinococcus multilocularis roundabout 2 0.0018 0.0123 0.0079
Plasmodium vivax protoporphyrinogen oxidase, putative 0.011 0.1237 0.5
Brugia malayi SWIRM domain containing protein 0.011 0.1237 0.5756
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0089 0.0051
Plasmodium falciparum protoporphyrinogen oxidase 0.011 0.1237 0.5
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0725 0.8672 1
Schistosoma mansoni nephrin 0.0014 0.0079 0.0079
Toxoplasma gondii histone lysine-specific demethylase 0.011 0.1237 0.5
Plasmodium vivax hypothetical protein, conserved 0.011 0.1237 0.5
Echinococcus multilocularis neuroglian 0.0014 0.0079 0.0035
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.011 0.1237 0.5
Loa Loa (eye worm) hypothetical protein 0.011 0.1237 0.5756
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.0045 0.0045
Echinococcus granulosus lysine specific histone demethylase 1A 0.011 0.1237 0.1382
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.197 1
Loa Loa (eye worm) hypothetical protein 0.011 0.1237 0.5756
Loa Loa (eye worm) hypothetical protein 0.011 0.1237 0.5756
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.011 0.1237 0.5
Echinococcus granulosus roundabout 2 0.0018 0.0123 0.0092
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 0.2115 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0835 1 1
Echinococcus granulosus protoporphyrinogen oxidase 0.0725 0.8672 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0835 1 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.011 0.1237 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.011 0.1237 0.1382
Schistosoma mansoni amine oxidase 0.011 0.1237 0.1237
Echinococcus granulosus twitchin 0.0014 0.0079 0.004
Brugia malayi amine oxidase, flavin-containing family protein 0.011 0.1237 0.5756
Schistosoma mansoni vesicular amine transporter 0.0011 0.0045 0.0045
Loa Loa (eye worm) hypothetical protein 0.011 0.1237 0.5756
Leishmania major UDP-galactopyranose mutase 0.011 0.1237 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.2115 1
Loa Loa (eye worm) hypothetical protein 0.011 0.1237 0.5756
Plasmodium vivax hypothetical protein, conserved 0.011 0.1237 0.5
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.0045 0.0045
Onchocerca volvulus 0.0167 0.1923 0.9359
Trypanosoma cruzi UDP-galactopyranose mutase 0.011 0.1237 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0089 0.0214
Loa Loa (eye worm) hypothetical protein 0.011 0.1237 0.5756
Echinococcus multilocularis 0.011 0.1237 0.1197
Loa Loa (eye worm) hypothetical protein 0.0018 0.0123 0.0381
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.011 0.1237 0.5
Echinococcus granulosus neuroglian 0.0014 0.0079 0.004

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 10 uM Cell cycle arrest in human A431 cells assessed as accumulation at G2/M phase after 24 hrs using propidium iodide staining by cell sorting method ChEMBL. 24900236
IC50 (binding) = 2.3 uM Inhibition of VEGFR-2 kinase assessed as phosphorylated level of pGAT-biotin peptide preincubated for 5 to 10 mins before addition of substrate measured after 2 hrs by HTRF assay ChEMBL. 24900236
IC50 (binding) > 10 uM Inhibition of VEGFR2 expressed HEK293 cells ChEMBL. 24900236

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24900236

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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