Detailed information for compound 1027572

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.386 | Formula: C21H15F2N7O2
  • H donors: 3 H acceptors: 4 LogP: 2.59 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCc1cncc(c1)c1cnc2c(c1)c(n[nH]2)c1[nH]c2c(n1)cc1c(c2)OC(O1)(F)F
  • InChi: 1S/C21H15F2N7O2/c1-24-6-10-2-11(8-25-7-10)12-3-13-18(29-30-19(13)26-9-12)20-27-14-4-16-17(5-15(14)28-20)32-21(22,23)31-16/h2-5,7-9,24H,6H2,1H3,(H,27,28)(H,26,29,30)
  • InChiKey: UTSGLAYQPMRERS-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 ret proto-oncogene 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
Brugia malayi DKFZp564C0469 protein 0.001 0.2189 0.2189
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.2189 0.5
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0.2189 0.5
Plasmodium vivax replication factor C subunit 1, putative 0.001 0.2189 0.5
Entamoeba histolytica hypothetical protein 0.0037 1 1
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.2189 0.2189
Onchocerca volvulus 0.001 0.2189 1
Echinococcus granulosus nibrin 0.001 0.2189 0.2189
Schistosoma mansoni transcription factor LCR-F1 0.0037 1 1
Schistosoma mansoni topbp1 0.001 0.2189 0.2189
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0.2189 0.5
Entamoeba histolytica hypothetical protein 0.0037 1 1
Plasmodium falciparum replication factor C subunit 1, putative 0.001 0.2189 0.5
Brugia malayi topoisomerase 0.001 0.2189 0.2189
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.001 0.2189 0.5
Schistosoma mansoni hypothetical protein 0.0037 1 1
Giardia lamblia Replication factor C, subunit 1 0.001 0.2189 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 1 1
Loa Loa (eye worm) hypothetical protein 0.001 0.2189 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.2189 0.5
Chlamydia trachomatis DNA ligase 0.001 0.2189 0.5
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.001 0.2189 0.2189
Trichomonas vaginalis conserved hypothetical protein 0.001 0.2189 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.2189 1
Treponema pallidum DNA ligase (lig) 0.001 0.2189 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.2189 1
Echinococcus multilocularis nibrin 0.001 0.2189 0.2189
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.001 0.2189 0.5
Trichomonas vaginalis conserved hypothetical protein 0.001 0.2189 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.2189 0.5
Entamoeba histolytica hypothetical protein 0.0037 1 1
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.2189 0.5
Trichomonas vaginalis conserved hypothetical protein 0.001 0.2189 0.5
Brugia malayi hypothetical protein 0.001 0.2189 0.2189
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.001 0.2189 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.2189 1
Trypanosoma cruzi FHA domain containing protein, putative 0.001 0.2189 0.5
Schistosoma mansoni topbp1 0.001 0.2189 0.2189
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.2189 0.5
Trichomonas vaginalis conserved hypothetical protein 0.001 0.2189 0.5
Echinococcus granulosus replication factor c subunit 1 0.001 0.2189 0.2189
Toxoplasma gondii ATPase, AAA family protein 0.001 0.2189 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.2189 1
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.001 0.2189 0.5
Loa Loa (eye worm) hypothetical protein 0.001 0.2189 1
Brugia malayi Pax transcription activation domain interacting protein 0.001 0.2189 0.2189
Trichomonas vaginalis conserved hypothetical protein 0.001 0.2189 0.5
Brugia malayi hypothetical protein 0.001 0.2189 0.2189
Entamoeba histolytica hypothetical protein 0.0037 1 1
Echinococcus multilocularis replication factor c subunit 1 0.001 0.2189 0.2189
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0.2189 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.2189 0.5
Schistosoma mansoni DNA ligase IV 0.001 0.2189 0.2189

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 218 nM Inhibition of RET kinase ChEMBL. 21724393

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.