Detailed information for compound 1498606

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.466 | Formula: C19H21N5O4S
  • H donors: 2 H acceptors: 5 LogP: 0.83 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)c1ccc(cc1)c1nnc([nH]1)c1cccnc1NCC1COCCO1
  • InChi: 1S/C19H21N5O4S/c1-29(25,26)15-6-4-13(5-7-15)17-22-19(24-23-17)16-3-2-8-20-18(16)21-11-14-12-27-9-10-28-14/h2-8,14H,9-12H2,1H3,(H,20,21)(H,22,23,24)
  • InChiKey: VPHZTEPWKIHNDE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus 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
Loa Loa (eye worm) hypothetical protein 0.009 0.1219 0.4607
Loa Loa (eye worm) hypothetical protein 0.0015 0.0108 0.0214
Trypanosoma cruzi UDP-galactopyranose mutase 0.009 0.1219 0.5
Onchocerca volvulus 0.0167 0.2348 0.9516
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.009 0.1219 0.5
Echinococcus granulosus neuroglian 0.0014 0.0097 0.0049
Echinococcus multilocularis 0.009 0.1219 0.1171
Loa Loa (eye worm) hypothetical protein 0.0018 0.0151 0.0381
Echinococcus granulosus twitchin 0.0014 0.0097 0.0049
Schistosoma mansoni amine oxidase 0.009 0.1219 0.1219
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.009 0.1219 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.009 0.1219 0.1352
Plasmodium vivax hypothetical protein, conserved 0.009 0.1219 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.1219 0.4607
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.0054 0.0054
Brugia malayi amine oxidase, flavin-containing family protein 0.009 0.1219 0.4607
Schistosoma mansoni vesicular amine transporter 0.0011 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.009 0.1219 0.4607
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.2582 1
Leishmania major UDP-galactopyranose mutase 0.009 0.1219 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.1219 0.4607
Echinococcus granulosus roundabout 2 0.0018 0.0151 0.0112
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.009 0.1219 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.1219 0.4607
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.2405 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.009 0.1219 0.1352
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.0054 0.0054
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0685 1 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 0.2582 1
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0685 1 1
Echinococcus granulosus protoporphyrinogen oxidase 0.0595 0.867 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.009 0.1219 0.5
Schistosoma mansoni Lysine-specific histone demethylase 1 0.009 0.1219 0.1219
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0685 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0151 0.0381
Schistosoma mansoni cell adhesion molecule 0.0015 0.0108 0.0108
Brugia malayi SWIRM domain containing protein 0.009 0.1219 0.4607
Echinococcus multilocularis roundabout 2 0.0018 0.0151 0.0097
Plasmodium vivax protoporphyrinogen oxidase, putative 0.009 0.1219 0.5
Echinococcus multilocularis lysine specific histone demethylase 1A 0.009 0.1219 0.1171
Echinococcus multilocularis protoporphyrinogen oxidase 0.0685 1 1
Schistosoma mansoni amine oxidase 0.009 0.1219 0.1219
Brugia malayi hypothetical protein 0.009 0.1219 0.4607
Plasmodium vivax hypothetical protein, conserved 0.009 0.1219 0.5
Schistosoma mansoni nephrin 0.0014 0.0097 0.0097
Toxoplasma gondii histone lysine-specific demethylase 0.009 0.1219 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.1219 0.4607
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.009 0.1219 0.5
Echinococcus multilocularis neuroglian 0.0014 0.0097 0.0043
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0595 0.867 1
Plasmodium falciparum protoporphyrinogen oxidase 0.009 0.1219 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0108 0.0063

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) = 4.5 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.