Detailed information for compound 82141

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 505.792 | Formula: C22H22BrClN4O3
  • H donors: 2 H acceptors: 3 LogP: 2.9 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=O)CCC(N(Cc1noc(c1)c1ccccc1Cl)Cc1ccc(cc1)Br)C(=O)N
  • InChi: 1S/C22H22BrClN4O3/c23-15-7-5-14(6-8-15)12-28(19(22(26)30)9-10-21(25)29)13-16-11-20(31-27-16)17-3-1-2-4-18(17)24/h1-8,11,19H,9-10,12-13H2,(H2,25,29)(H2,26,30)
  • InChiKey: LHDQNUSYQWIRRO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0053 0.1452 0.1452
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1845 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1042 0.5644
Echinococcus granulosus inhibitor of apoptosis protein 0.0053 0.1452 0.1452
Echinococcus multilocularis survival motor neuron protein 1 0.0229 1 1
Loa Loa (eye worm) TAR-binding protein 0.0061 0.1845 0.1845
Loa Loa (eye worm) RNA binding protein 0.0061 0.1845 0.1845
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.1845 0.1845
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0053 0.1452 0.7868
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0053 0.1452 0.1452
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1042 0.5644
Onchocerca volvulus Deterin homolog 0.0053 0.1452 1
Echinococcus granulosus survival motor neuron protein 1 0.0229 1 1
Echinococcus multilocularis tar DNA binding protein 0.0061 0.1845 0.1845
Brugia malayi RNA binding protein 0.0061 0.1845 0.1845
Plasmodium falciparum peptide deformylase 0.0226 0.984 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.1134 0.1134
Trypanosoma cruzi Peptide deformylase 2, putative 0.0086 0.3051 1
Onchocerca volvulus 0.0053 0.1452 1
Onchocerca volvulus 0.0047 0.1134 0.7807
Schistosoma mansoni inhibitor of apoptosis protein 0.0053 0.1452 0.7868
Chlamydia trachomatis peptide deformylase 0.0226 0.984 0.5
Echinococcus multilocularis inhibitor of apoptosis protein 0.0053 0.1452 0.1452
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0086 0.3051 1
Echinococcus granulosus tar DNA binding protein 0.0061 0.1845 0.1845
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0053 0.1452 0.1452
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1042 0.1042
Trypanosoma brucei Peptide deformylase 2 0.0086 0.3051 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0226 0.984 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1042 0.1042
Trypanosoma brucei Polypeptide deformylase 1 0.0086 0.3051 0.5
Loa Loa (eye worm) hypothetical protein 0.0229 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1042 0.1042
Toxoplasma gondii hypothetical protein 0.0226 0.984 1
Mycobacterium ulcerans peptide deformylase 0.0226 0.984 0.5
Treponema pallidum polypeptide deformylase (def) 0.0226 0.984 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.1452 0.1452
Schistosoma mansoni hypothetical protein 0.0047 0.1134 0.6142
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1042 0.1042
Loa Loa (eye worm) hypothetical protein 0.0053 0.1452 0.1452
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0226 0.984 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.1845 0.1845
Leishmania major polypeptide deformylase-like protein, putative 0.0086 0.3051 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1042 0.1042
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1845 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0086 0.3051 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1042 0.1042
Plasmodium vivax peptide deformylase, putative 0.0226 0.984 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1845 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0086 0.3051 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1042 0.5644
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0053 0.1452 0.1452
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0226 0.984 0.5
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1845 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.1845 1
Schistosoma mansoni survival motor neuron protein 0.0047 0.1134 0.6142
Brugia malayi TAR-binding protein 0.0061 0.1845 0.1845
Schistosoma mansoni hypothetical protein 0.0053 0.1452 0.7868

Activities

Activity type Activity value Assay description Source Reference
Protection (functional) = 20 % In vivo antithrombotic activity in Swiss mice was determined when the compound was administered at 30 micromol/kg orally 1 hour prior to challenge ChEMBL. 12113805
Protection (functional) = 20 % In vivo antithrombotic activity in Swiss mice was determined when the compound was administered at 30 micromol/kg orally 1 hour prior to challenge ChEMBL. 12113805

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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