Detailed information for compound 1216099

Basic information

Technical information
  • TDR Targets ID: 1216099
  • Name: T5569419
  • MW: 425.564 | Formula: C25H35N3O3
  • H donors: 1 H acceptors: 1 LogP: 3.52 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CN2CCN(CC2)C(C(=O)NC(c2ccccc2)C)C)c(cc1OC)C
  • InChi: 1S/C25H35N3O3/c1-18-15-23(30-4)24(31-5)16-22(18)17-27-11-13-28(14-12-27)20(3)25(29)26-19(2)21-9-7-6-8-10-21/h6-10,15-16,19-20H,11-14,17H2,1-5H3,(H,26,29)
  • InChiKey: KRNUVNYNJNAJSU-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
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Onchocerca volvulus 0.0043 0 0.5
Brugia malayi beta-lactamase 0.0043 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Brugia malayi beta-lactamase family protein 0.0043 0 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0 0.5
Brugia malayi beta-lactamase family protein 0.0043 0 0.5
Echinococcus multilocularis hormone sensitive lipase 0.0631 0.6283 0.6283
Onchocerca volvulus 0.0043 0 0.5
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0631 0.6283 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0631 0.6283 1
Echinococcus granulosus hormone sensitive lipase 0.0631 0.6283 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Toxoplasma gondii ABC1 family protein 0.0043 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0631 0.6283 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2504 1
Onchocerca volvulus 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0631 0.6283 1
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0465 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 1.1582 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 16.3535 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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