Detailed information for compound 1776647

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 443.294 | Formula: C20H19BrN4O3
  • H donors: 2 H acceptors: 2 LogP: 3.1 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Nc1cc(C)nn(c1=O)CC(=O)Nc1ccc(cc1)Br
  • InChi: 1S/C20H19BrN4O3/c1-13-11-18(22-15-7-9-17(28-2)10-8-15)20(27)25(24-13)12-19(26)23-16-5-3-14(21)4-6-16/h3-11,22H,12H2,1-2H3,(H,23,26)
  • InChiKey: PVYJAQPPAZLPCA-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 formyl peptide receptor 1 Starlite/ChEMBL References
Homo sapiens formyl peptide receptor 2 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
Echinococcus multilocularis G-protein coupled receptor, putative formyl peptide receptor 2 351 aa 303 aa 21.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0586 0.2852 0.5
Giardia lamblia Hypothetical protein 0.0586 0.2852 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0977 0.9706 0.9706
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0994 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0977 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.0586 0.2852 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0977 0.9706 0.9706
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0994 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0586 0.2852 0.5
Loa Loa (eye worm) hypothetical protein 0.0994 1 1
Loa Loa (eye worm) hypothetical protein 0.0977 0.9706 0.9604
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0977 0.9706 0.9706
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0994 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0994 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0586 0.2852 0.5
Onchocerca volvulus 0.0994 1 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0994 1 1
Schistosoma mansoni 6-phosphofructokinase 0.0994 1 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 2.1 uM Agonist activity at FPR1/FPR2 in human neutrophils assessed as induction of Ca2+ mobilization ChEMBL. 23685570
EC50 (binding) = 7.8 uM Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization ChEMBL. 23685570
EC50 (binding) = 12.8 uM Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization ChEMBL. 23685570
EC50 (binding) > 50 uM Agonist activity at FPR3 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization ChEMBL. 23685570
EC50 (functional) > 50 uM Effect on Ca2+ mobilization in human wild type HL60 cells ChEMBL. 23685570
Efficacy (binding) = 100 % Agonist activity at FPR1 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization relative to fMLF ChEMBL. 23685570
Efficacy (binding) = 105 % Agonist activity at FPR1/FPR2 in human neutrophils assessed as induction of Ca2+ mobilization relative to fMLF ChEMBL. 23685570
Efficacy (binding) = 110 % Agonist activity at FPR2 (unknown origin) transfected in human HL60 cells assessed as induction of Ca2+ mobilization relative to WKYMVm ChEMBL. 23685570

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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