Detailed information for compound 456022

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 325.385 | Formula: C17H15N3O2S
  • H donors: 2 H acceptors: 2 LogP: 3.17 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)Nc1cccc2c1Cc1c2n[nH]c1c1ccsc1
  • InChi: 1S/C17H15N3O2S/c1-2-22-17(21)18-14-5-3-4-11-12(14)8-13-15(19-20-16(11)13)10-6-7-23-9-10/h3-7,9H,2,8H2,1H3,(H,18,21)(H,19,20)
  • InChiKey: ODAFQKIWRIFCIF-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 v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog Starlite/ChEMBL References
Homo sapiens kinase insert domain receptor Starlite/ChEMBL References
Homo sapiens fms-related tyrosine kinase 1 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 Tyrosine kinase homolog 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
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
Echinococcus granulosus neuroglian 0.005 0.0252 0.0103
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0669 0.498 1
Schistosoma mansoni cell adhesion molecule 0.0052 0.0266 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0266 0.0214
Loa Loa (eye worm) hypothetical protein 0.0059 0.0315 0.0381
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 0.1327 1 0.5
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0044 0.0203 0.7634
Loa Loa (eye worm) TK/KIN16 protein kinase 0.043 0.3151 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0044 0.0203 0.7634
Brugia malayi Immunoglobulin I-set domain containing protein 0.043 0.3151 1
Onchocerca volvulus Tyrosine kinase homolog 0.0384 0.2802 1
Schistosoma mansoni vesicular amine transporter 0.0044 0.0203 0.7634
Schistosoma mansoni nephrin 0.005 0.0252 0.9487
Echinococcus multilocularis roundabout 2 0.0059 0.0315 1
Echinococcus multilocularis neuroglian 0.005 0.0252 0.4393
Loa Loa (eye worm) hypothetical protein 0.0059 0.0315 0.0381
Echinococcus granulosus roundabout 2 0.0059 0.0315 0.0235
Echinococcus granulosus twitchin 0.005 0.0252 0.0103
Mycobacterium ulcerans 3-dehydroquinate dehydratase 0.1327 1 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0052 0.0266 0.0132

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.45 uM Inhibition of Flt1 by HTRF assay ChEMBL. 17391959
IC50 (binding) = 0.45 uM Inhibition of Flt1 by HTRF assay ChEMBL. 17391959
IC50 (binding) = 0.65 uM Inhibition of KDR by HTRF assay ChEMBL. 17391959
IC50 (binding) = 0.65 uM Inhibition of KDR by HTRF assay ChEMBL. 17391959
IC50 (binding) = 2.55 uM Inhibition of c-Kit by HTRF assay ChEMBL. 17391959
IC50 (binding) = 2.55 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.

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