Detailed information for compound 953754

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.52 | Formula: C24H20N6OS
  • H donors: 3 H acceptors: 3 LogP: 3.84 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cccc(c1)C)Nc1ccc(cc1)c1cnc2n(c1N)ncc2c1cscc1
  • InChi: 1S/C24H20N6OS/c1-15-3-2-4-19(11-15)29-24(31)28-18-7-5-16(6-8-18)20-12-26-23-21(17-9-10-32-14-17)13-27-30(23)22(20)25/h2-14H,25H2,1H3,(H2,28,29,31)
  • InChiKey: AQDKLUJYKQRNDT-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 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
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
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 glutamyl tRNAGln amidotransferase subunit A 0.0014 0.0003 0.0003
Schistosoma mansoni tar DNA-binding protein 0.0326 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0118 0.0114
Loa Loa (eye worm) hypothetical protein 0.0118 0.3338 0.3336
Schistosoma mansoni hypothetical protein 0.0055 0.1302 0.1302
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.502 1
Toxoplasma gondii isocitrate dehydrogenase 0.0015 0.0045 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0118 0.3338 0.3336
Echinococcus granulosus GPCR family 2 0.0055 0.1302 0.1302
Loa Loa (eye worm) hypothetical protein 0.0118 0.3329 0.3326
Mycobacterium ulcerans amidase 0.0014 0.0003 0.5
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0014 0.0003 0.0003
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.0045 0.0041
Loa Loa (eye worm) lipase 0.0165 0.4854 0.4852
Echinococcus granulosus fatty acid amide hydrolase 1 0.0118 0.3329 0.3329
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0015 0.0045 1
Onchocerca volvulus 0.0167 0.4895 0.2493
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0014 0.0003 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0045 0.0085
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0015 0.0045 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0015 0.0045 0.0085
Trypanosoma cruzi hypothetical protein, conserved 0.0165 0.4854 1
Mycobacterium ulcerans amidase 0.0014 0.0003 0.5
Schistosoma mansoni tar DNA-binding protein 0.0326 1 1
Schistosoma mansoni hypothetical protein 0.0055 0.1302 0.1302
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0118 0.3329 0.3329
Schistosoma mansoni fatty-acid amide hydrolase 0.0014 0.0003 0.0003
Schistosoma mansoni tar DNA-binding protein 0.0326 1 1
Loa Loa (eye worm) TAR-binding protein 0.0326 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0055 0.1302 0.1299
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0055 0.1302 0.1302
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0045 0.0045
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0045 0.0045
Echinococcus granulosus fatty acid amide hydrolase 1 0.0014 0.0003 0.0003
Mycobacterium ulcerans amidase 0.0014 0.0003 0.5
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0014 0.0003 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0045 0.0045
Schistosoma mansoni hypothetical protein 0.0055 0.1302 0.1302
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0045 0.0045
Trypanosoma cruzi hypothetical protein, conserved 0.0165 0.4854 1
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0014 0.0003 0.5
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0014 0.0003 0.0003
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0015 0.0045 1
Mycobacterium ulcerans amidase 0.0014 0.0003 0.5
Echinococcus multilocularis GPCR, family 2 0.0055 0.1302 0.1302
Echinococcus granulosus fatty acid amide hydrolase 1 0.0118 0.3329 0.3329
Echinococcus granulosus roundabout 2 0.0018 0.0118 0.0118
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0045 0.0045
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0045 0.0085
Schistosoma mansoni tar DNA-binding protein 0.0326 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0326 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0045 0.0045
Schistosoma mansoni fatty-acid amide hydrolase 0.0118 0.3329 0.3329
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.0165 0.4854 0.4854
Brugia malayi isocitrate dehydrogenase 0.0015 0.0045 0.0041
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0173 0.5093 0.5091
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 0.5406 0.5404
Brugia malayi Isocitrate dehydrogenase 0.0015 0.0045 0.0041
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0015 0.0045 0.0085
Loa Loa (eye worm) hypothetical protein 0.0015 0.0025 0.0022
Echinococcus multilocularis roundabout 2 0.0018 0.0118 0.0118
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0055 0.1302 0.1302
Brugia malayi Lipase family protein 0.0165 0.4854 0.4852
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0055 0.1302 0.1302
Brugia malayi TAR-binding protein 0.0326 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0173 0.5093 0.5091
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0118 0.3329 0.3329
Brugia malayi amidase 0.0118 0.3329 0.3326
Echinococcus multilocularis tar DNA binding protein 0.0326 1 1
Schistosoma mansoni hypothetical protein 0.0118 0.3338 0.3338
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.0165 0.4854 0.4854
Trypanosoma brucei lipase domain protein, putative 0.0165 0.4854 1
Schistosoma mansoni cell adhesion molecule 0.0015 0.0025 0.0025
Loa Loa (eye worm) hypothetical protein 0.0173 0.5093 0.5091
Toxoplasma gondii isocitrate dehydrogenase 0.0015 0.0045 0.5
Schistosoma mansoni amidase 0.0118 0.3329 0.3329
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0014 0.0003 0.0003
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0014 0.0003 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0055 0.1302 0.1302
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0.0045 0.0085
Mycobacterium ulcerans amidase 0.0014 0.0003 0.5
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0014 0.0003 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0173 0.5093 0.5091
Brugia malayi Immunoglobulin I-set domain containing protein 0.0183 0.5406 0.5404
Loa Loa (eye worm) hypothetical protein 0.0018 0.0118 0.0114
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0326 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.1302 0.1299
Schistosoma mansoni hypothetical protein 0.0055 0.1302 0.1302
Mycobacterium ulcerans peptide amidase, GatA 0.0014 0.0003 0.5
Schistosoma mansoni tar DNA-binding protein 0.0326 1 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0014 0.0003 0.5
Brugia malayi Latrophilin receptor protein 2 0.0055 0.1302 0.1299
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0025 0.0025
Trichomonas vaginalis lipase containing protein, putative 0.0165 0.4854 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0055 0.1302 0.1299
Trypanosoma brucei lipase domain protein, putative 0.0165 0.4854 1
Leishmania major hypothetical protein, conserved 0.0165 0.4854 1
Loa Loa (eye worm) RNA binding protein 0.0326 1 1
Trichomonas vaginalis lipase containing protein, putative 0.0165 0.4854 0.5
Echinococcus granulosus tar DNA binding protein 0.0326 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0045 0.0045

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM Inhibition of KDR by HTRF assay ChEMBL. 18557606
IC50 (binding) = 22 nM Inhibition of human KDR phosphorylation expressed in mouse NIH3T3 cells by ELISA ChEMBL. 18557606

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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