Detailed information for compound 421201

Basic information

Technical information
  • TDR Targets ID: 421201
  • Name: 6-[(4-methylpiperazin-1-yl)methyl]-3-[4-(3-ph enoxyprop-1-ynyl)thiophen-2-yl]-2,4-dihydroin deno[1,2-c]pyrazole
  • MW: 480.624 | Formula: C29H28N4OS
  • H donors: 1 H acceptors: 1 LogP: 4.76 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)Cc1ccc2c(c1)Cc1c2[nH]nc1c1scc(c1)C#CCOc1ccccc1
  • InChi: 1S/C29H28N4OS/c1-32-11-13-33(14-12-32)19-21-9-10-25-23(16-21)18-26-28(25)30-31-29(26)27-17-22(20-35-27)6-5-15-34-24-7-3-2-4-8-24/h2-4,7-10,16-17,20H,11-15,18-19H2,1H3,(H,30,31)
  • InChiKey: HPWFYJJFNASZPN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[(4-methylpiperazin-1-yl)methyl]-3-[4-(3-phenoxyprop-1-ynyl)-2-thienyl]-2,4-dihydroindeno[1,2-c]pyrazole
  • 6-[(4-methyl-1-piperazinyl)methyl]-3-[4-(3-phenoxyprop-1-ynyl)-2-thienyl]-2,4-dihydroindeno[1,2-c]pyrazole
  • 6-[(4-methylpiperazino)methyl]-3-[4-(3-phenoxyprop-1-ynyl)-2-thienyl]-2,4-dihydroindeno[1,2-c]pyrazole
  • 6-[(4-methylpiperazin-1-yl)methyl]-3-[4-[3-(phenoxy)prop-1-ynyl]thiophen-2-yl]-2,4-dihydroindeno[3,2-c]pyrazole
  • 6-[(4-methylpiperazin-1-yl)methyl]-3-[4-[3-(phenoxy)prop-1-ynyl]-2-thienyl]-2,4-dihydroindeno[3,2-c]pyrazole
  • 6-[(4-methyl-1-piperazinyl)methyl]-3-[4-[3-(phenoxy)prop-1-ynyl]-2-thienyl]-2,4-dihydroindeno[3,2-c]pyrazole

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
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
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 0.0018 0.0584 0.0381
Entamoeba histolytica hypothetical protein, conserved 0.0171 0.9343 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0171 0.9343 0.5
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.021 0.0225
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0171 0.9343 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0171 0.9343 0.5
Schistosoma mansoni vesicular amine transporter 0.0011 0.021 0.0225
Entamoeba histolytica DNA repair and recombination protein, putative 0.0171 0.9343 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0171 0.9343 0.5
Echinococcus multilocularis neuroglian 0.0014 0.0374 0.018
Onchocerca volvulus Tyrosine kinase homolog 0.0171 0.9313 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.042 0.0214
Schistosoma mansoni cell adhesion molecule 0.0015 0.042 0.0449
Schistosoma mansoni nephrin 0.0014 0.0374 0.0401
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0171 0.9343 1
Echinococcus multilocularis roundabout 2 0.0018 0.0584 0.0409
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.9343 0.5
Schistosoma mansoni hypothetical protein 0.0171 0.9343 1
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.021 0.0225
Echinococcus granulosus roundabout 2 0.0018 0.0584 0.0409
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0171 0.9343 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0183 1 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0171 0.9343 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.042 0.0229
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0171 0.9343 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0584 0.0381
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0171 0.9343 0.5
Echinococcus granulosus neuroglian 0.0014 0.0374 0.018
Giardia lamblia Rrm3p helicase 0.0171 0.9343 0.5
Echinococcus granulosus twitchin 0.0014 0.0374 0.018

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 50 nM Inhibition of human KDR kinase by HTRF assay ChEMBL. 17425296
IC50 (binding) = 50 nM Inhibition of human KDR kinase by HTRF assay ChEMBL. 17425296
IC50 (functional) = 99 nM Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot ChEMBL. 17425296
IC50 (functional) = 99 nM Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T3 cell line by Western blot ChEMBL. 17425296

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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