Detailed information for compound 322645

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 611.661 | Formula: C30H36F3N9O2
  • H donors: 1 H acceptors: 4 LogP: 3.95 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#CN/C(=N/Cc1ccc(nc1)C(F)(F)F)/N1CCN(CC1)c1ncnc2c1cc(OC)c(c2)OCCCN1CCCCC1
  • InChi: 1S/C30H36F3N9O2/c1-43-25-16-23-24(17-26(25)44-15-5-10-40-8-3-2-4-9-40)38-21-39-28(23)41-11-13-42(14-12-41)29(37-20-34)36-19-22-6-7-27(35-18-22)30(31,32)33/h6-7,16-18,21H,2-5,8-15,19H2,1H3,(H,36,37)
  • InChiKey: LITPNQNRXSIYEU-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 platelet-derived growth factor receptor, beta polypeptide Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1 1 0.5
Echinococcus multilocularis thymidylate synthase 0.1 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0103 0.0066
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1 1 0.5
Brugia malayi hypothetical protein 0.0476 0.4717 0.4698
Onchocerca volvulus 0.1 1 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0016 0.0084 0.0047
Echinococcus granulosus twitchin 0.0014 0.0066 0.0029
Schistosoma mansoni cell adhesion molecule 0.0015 0.0074 0.0074
Echinococcus granulosus roundabout 2 0.0018 0.0103 0.0066
Echinococcus granulosus neuroglian 0.0014 0.0066 0.0029
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.0037 0.0037
Loa Loa (eye worm) thymidylate synthase 0.1 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0103 0.0066
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1 1 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.0037 0.0037
Echinococcus multilocularis roundabout 2 0.0018 0.0103 0.0066
Trichomonas vaginalis conserved hypothetical protein 0.0476 0.4717 0.5
Schistosoma mansoni vesicular amine transporter 0.0011 0.0037 0.0037
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1 1 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1 1 0.5
Echinococcus granulosus thymidylate synthase 0.1 1 1
Mycobacterium ulcerans thymidylate synthase 0.1 1 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1 1 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1 1 1
Schistosoma mansoni nephrin 0.0014 0.0066 0.0066
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1 1 0.5
Echinococcus multilocularis neuroglian 0.0014 0.0066 0.0029
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 0.0084 0.0047
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0074 0.0037
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0074 0.0037

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.18 uM In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma ChEMBL. 15341941
IC50 (binding) = 2.18 uM In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma ChEMBL. 15341941
IC50 (binding) = 3.42 uM In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma ChEMBL. 15341941
IC50 (binding) = 3.42 uM In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells without plasma ChEMBL. 15341941

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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