Detailed information for compound 416275

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.477 | Formula: C24H24FN5O3
  • H donors: 3 H acceptors: 2 LogP: 4.13 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCOn1nc(c2c1cccc2c1ccc(cc1)NC(=O)Nc1cc(C)ccc1F)N
  • InChi: 1S/C24H24FN5O3/c1-15-6-11-19(25)20(14-15)28-24(31)27-17-9-7-16(8-10-17)18-4-3-5-21-22(18)23(26)29-30(21)33-13-12-32-2/h3-11,14H,12-13H2,1-2H3,(H2,26,29)(H2,27,28,31)
  • InChiKey: DVAPEEIVFMOBQW-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
Onchocerca volvulus Tyrosine kinase homolog 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 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 0.018 0.9868 0.9865
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 0.9868 1
Schistosoma mansoni vesicular amine transporter 0.0011 0.021 0.0213
Echinococcus granulosus amiloride sensitive cation channel 4 A 0.018 0.9868 1
Loa Loa (eye worm) hypothetical protein 0.018 0.9868 0.9865
Schistosoma mansoni amiloride-sensitive sodium channel-related 0.018 0.9868 1
Loa Loa (eye worm) hypothetical protein 0.018 0.9868 0.9865
Schistosoma mansoni hypothetical protein 0.018 0.9868 1
Brugia malayi Amiloride-sensitive sodium channel family protein 0.018 0.9868 0.9865
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 0.9868 1
Loa Loa (eye worm) hypothetical protein 0.018 0.9868 0.9865
Brugia malayi Amiloride-sensitive sodium channel family protein 0.018 0.9868 0.9865
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.021 0.0213
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 0.9868 1
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.9313 0.2858
Echinococcus multilocularis amiloride sensitive cation channel 4 A 0.018 0.9868 1
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 0.9868 1
Loa Loa (eye worm) amiloride-sensitive sodium channel family protein 0.018 0.9868 0.9865
Brugia malayi Degenerin mec-4 0.018 0.9868 0.9865
Echinococcus granulosus neuroglian 0.0014 0.0374 0.017
Schistosoma mansoni FMRFamide-gated Na+ channel 0.018 0.9868 1
Schistosoma mansoni hypothetical protein 0.018 0.9868 1
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 0.9868 1
Echinococcus granulosus twitchin 0.0014 0.0374 0.017
Echinococcus granulosus FMRFamide activated amiloride sensitive sodium 0.018 0.9868 1
Echinococcus multilocularis roundabout 2 0.0018 0.0584 0.0386
Schistosoma mansoni hypothetical protein 0.018 0.9868 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.021 0.0213
Schistosoma mansoni hypothetical protein 0.018 0.9868 1
Loa Loa (eye worm) amiloride-sensitive sodium channel 0.018 0.9868 0.9865
Loa Loa (eye worm) hypothetical protein 0.018 0.9868 0.9865
Loa Loa (eye worm) degenerin unc-8 0.018 0.9868 0.9865
Schistosoma mansoni hypothetical protein 0.018 0.9868 1
Schistosoma mansoni amiloride-sensitive sodium channel-related 0.018 0.9868 1
Echinococcus multilocularis protein vprbp 0.018 0.9868 1
Echinococcus multilocularis Na+ channel, amiloride sensitive 0.018 0.9868 1
Schistosoma mansoni hypothetical protein 0.018 0.9868 1
Echinococcus granulosus protein vprbp 0.018 0.9868 1
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 0.9868 1
Echinococcus granulosus roundabout 2 0.0018 0.0584 0.0386
Brugia malayi Degenerin-like protein C41C4.5 in chromosome II, putative 0.018 0.9868 0.9865
Loa Loa (eye worm) hypothetical protein 0.018 0.9868 0.9865
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 1 1
Echinococcus multilocularis Na+ channel, amiloride sensitive 0.018 0.9868 1
Echinococcus granulosus FMRFamide activated amiloride sensitive sodium 0.018 0.9868 1
Schistosoma mansoni hypothetical protein 0.018 0.9868 1
Onchocerca volvulus 0.018 0.9868 1
Echinococcus granulosus amiloride sensitive sodium channel 0.018 0.9868 1
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 0.9868 1
Schistosoma mansoni amiloride-sensitive sodium channel-related 0.018 0.9868 1
Echinococcus granulosus sodium channel nonvoltage gated 1 alpha 0.018 0.9868 1
Echinococcus multilocularis amiloride sensitive cation channel 4 A 0.018 0.9868 1
Echinococcus granulosus FMRFamide activated amiloride sensitive sodium 0.018 0.9868 1
Schistosoma mansoni hypothetical protein 0.018 0.9868 1
Brugia malayi Degenerin-like protein ZK770.1 in chromosome I, putative 0.018 0.9868 0.9865
Schistosoma mansoni acid sensing ion channel 4 pituitary 0.018 0.9868 1
Echinococcus granulosus Na channel amiloride sensitive 0.018 0.9868 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.042 0.0217
Brugia malayi amiloride-sensitive sodium channel alpha-subunit, putative 0.018 0.9868 0.9865
Loa Loa (eye worm) hypothetical protein 0.0018 0.0584 0.0381
Echinococcus multilocularis amiloride sensitive cation channel acid sensing ion channel pituitary 0.018 0.9868 1
Echinococcus granulosus amiloride sensitive cation channel 4 A 0.018 0.9868 1
Echinococcus granulosus FMRFamide activated amiloride sensitive sodium 0.018 0.9868 1
Schistosoma mansoni nephrin 0.0014 0.0374 0.0379
Echinococcus multilocularis FMRFamide activated amiloride sensitive sodium 0.018 0.9868 1
Schistosoma mansoni cell adhesion molecule 0.0015 0.042 0.0425
Schistosoma mansoni amiloride-sensitive sodium channel-related 0.018 0.9868 1
Brugia malayi Degenerin unc-8 0.018 0.9868 0.9865
Loa Loa (eye worm) hypothetical protein 0.0015 0.042 0.0214
Loa Loa (eye worm) hypothetical protein 0.0018 0.0584 0.0381
Echinococcus granulosus amiloride sensitive cation channel 0.018 0.9868 1
Echinococcus multilocularis neuroglian 0.0014 0.0374 0.017
Echinococcus granulosus Na channel amiloride sensitive 0.018 0.9868 1
Onchocerca volvulus 0.018 0.9868 1
Loa Loa (eye worm) hypothetical protein 0.018 0.9868 0.9865
Echinococcus multilocularis sodium channel nonvoltage gated 1 alpha 0.018 0.9868 1
Loa Loa (eye worm) amiloride-sensitive sodium channel family protein 0.018 0.9868 0.9865

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21 nM Inhibition of KDR by HTRF assay ChEMBL. 17343372
IC50 (binding) = 21 nM Inhibition of KDR by HTRF assay ChEMBL. 17343372
IC50 (functional) = 33 nM Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA ChEMBL. 17343372
IC50 (functional) = 33 nM Inhibition of VEGF-induced human KDR phosphorylation in mouse 3T3 cells by ELISA ChEMBL. 17343372
Inhibition (functional) = 9 % Inhibition of estradiol-stimulated fluid content in Balb/c mouse uterus at 10 mg/kg ChEMBL. 17343372
Inhibition (functional) = 9 % Inhibition of estradiol-stimulated fluid content in Balb/c mouse uterus at 10 mg/kg ChEMBL. 17343372

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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