Detailed information for compound 456020

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.412 | Formula: C18H17N3OS
  • H donors: 2 H acceptors: 2 LogP: 3.22 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)Nc1cccc2c1Cc1c2n[nH]c1c1ccsc1
  • InChi: 1S/C18H17N3OS/c1-2-4-16(22)19-15-6-3-5-12-13(15)9-14-17(20-21-18(12)14)11-7-8-23-10-11/h3,5-8,10H,2,4,9H2,1H3,(H,19,22)(H,20,21)
  • InChiKey: XKAMXPSNRRSYII-UHFFFAOYSA-N  

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
Homo sapiens fms-related tyrosine kinase 1 Starlite/ChEMBL References
Homo sapiens v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog 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
Echinococcus granulosus macrophage colony stimulating factor 1 receptor Get druggable targets OG5_132967 All targets in OG5_132967
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
Loa Loa (eye worm) TK/KIN16 protein kinase 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
Mycobacterium ulcerans 3-dehydroquinate dehydratase 0.1204 0.8924 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0722 0.5171 0.5171
Echinococcus granulosus epidermal growth factor receptor 0.1342 1 1
Schistosoma mansoni tyrosine kinase 0.0712 0.5091 0.3087
Echinococcus multilocularis epidermal growth factor receptor 0.1342 1 1
Echinococcus granulosus insulin receptor 0.0431 0.2899 0.2899
Mycobacterium leprae 3-dehydroquinate dehydratase AroD (AroQ) (3-dehydroquinase) (Type II DHQase) 0.1204 0.8924 0.5
Echinococcus multilocularis 0.0415 0.2773 0.2773
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0431 0.2899 0.2899
Schistosoma mansoni tyrosine kinase 0.0722 0.5171 0.32
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0431 0.2899 0.2899
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0438 0.2952 0.2952
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 0.1204 0.8924 0.5
Schistosoma mansoni tyrosine kinase 0.0722 0.5171 0.32
Onchocerca volvulus Tyrosine kinase homolog 0.0392 0.2595 1
Echinococcus multilocularis insulin receptor 0.0431 0.2899 0.2899
Schistosoma mansoni tyrosine kinase 0.1342 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0722 0.5171 0.5171
Loa Loa (eye worm) TK/EGFR protein kinase 0.1342 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0438 0.2952 0.0076
Schistosoma mansoni tyrosine kinase 0.0712 0.5091 0.3087
Schistosoma mansoni tyrosine kinase 0.0712 0.5091 0.3087
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0677 0.4818 0.4818
Loa Loa (eye worm) TK/INSR protein kinase 0.0431 0.2899 0.2899
Echinococcus multilocularis epidermal growth factor receptor 0.0722 0.5171 0.5171

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.29 uM Inhibition of Flt1 by HTRF assay ChEMBL. 17391959
IC50 (binding) = 0.29 uM Inhibition of Flt1 by HTRF assay ChEMBL. 17391959
IC50 (binding) = 0.56 uM Inhibition of KDR by HTRF assay ChEMBL. 17391959
IC50 (binding) = 0.56 uM Inhibition of KDR by HTRF assay ChEMBL. 17391959
IC50 (binding) = 9.54 uM Inhibition of c-Kit by HTRF assay ChEMBL. 17391959
IC50 (binding) = 9.54 uM Inhibition of c-Kit by HTRF assay ChEMBL. 17391959

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.

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