Detailed information for compound 30837

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.86 | Formula: C21H21ClF3N3
  • H donors: 0 H acceptors: 2 LogP: 5.98 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(n1c(CC)nc2c1ccnc2c1ccc(cc1C(F)(F)F)Cl)C1CC1
  • InChi: 1S/C21H21ClF3N3/c1-3-16(12-5-6-12)28-17-9-10-26-19(20(17)27-18(28)4-2)14-8-7-13(22)11-15(14)21(23,24)25/h7-12,16H,3-6H2,1-2H3
  • InChiKey: NZCYMEFNWDGBRN-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
Rattus norvegicus Corticotropin releasing factor receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Pseudouridine-5 prime-monophosphatase homolog Corticotropin releasing factor receptor   411 aa 402 aa 27.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c Corticotropin releasing factor receptor   411 aa 400 aa 25.8 %
Loa Loa (eye worm) hypothetical protein Corticotropin releasing factor receptor   411 aa 394 aa 29.4 %
Loa Loa (eye worm) hypothetical protein Corticotropin releasing factor receptor   411 aa 330 aa 22.7 %
Onchocerca volvulus Corticotropin releasing factor receptor   411 aa 388 aa 31.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 2.1276 1 1
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0893 0.0379 0.5
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0893 0.0379 1
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0893 0.0379 0.5
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0893 0.0379 0.5
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0893 0.0379 0.5
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0893 0.0379 0.5
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.8087 0.3775 0.5
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0893 0.0379 0.5
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0893 0.0379 0.5
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.8087 0.3775 0.5
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0893 0.0379 0.5
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 2.1276 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0893 0.0379 1
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0893 0.0379 0.5
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0893 0.0379 0.5
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0893 0.0379 0.5
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0893 0.0379 0.5
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0893 0.0379 0.5
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0893 0.0379 0.5
Onchocerca volvulus 0.0893 0.0379 0.5
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 2.1276 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.4 nM In vitro binding affinity against Corticotropin releasing factor receptor in rat cortical homogenates ChEMBL. 12467632
Ki (binding) = 4.4 nM In vitro binding affinity against Corticotropin releasing factor receptor in rat cortical homogenates ChEMBL. 12467632

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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