Detailed information for compound 1355891

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.532 | Formula: C22H26N4O3S
  • H donors: 2 H acceptors: 3 LogP: 3.56 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)c1cc(c(s1)C)CC
  • InChi: 1S/C22H26N4O3S/c1-4-11-25(21(28)17-12-16(5-2)14(3)30-17)18-19(23)26(22(29)24-20(18)27)13-15-9-7-6-8-10-15/h6-10,12H,4-5,11,13,23H2,1-3H3,(H,24,27,29)
  • InChiKey: AFHZSXWNFMKEEJ-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Loa Loa (eye worm) hypothetical protein 0.0182 0.0446 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0021 0.0006 0.0021
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0068 1
Onchocerca volvulus 0.0083 0.0175 0.0169
Toxoplasma gondii ABC1 family protein 0.0043 0.0068 0.0251
Brugia malayi Telomerase reverse transcriptase 0.2684 0.7255 1
Plasmodium falciparum protoporphyrinogen oxidase 0.0021 0.0006 0.0021
Mycobacterium tuberculosis Conserved protein 0.0043 0.0068 0.0957
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0068 0.0251
Leishmania major telomerase reverse transcriptase, putative 0.1008 0.2694 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0175 0.3921
Plasmodium vivax telomerase reverse transcriptase, putative 0.1008 0.2694 1
Plasmodium falciparum telomerase reverse transcriptase 0.1008 0.2694 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1008 0.2694 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0021 0.0006 0.0325
Trypanosoma brucei telomerase reverse transcriptase 0.1008 0.2694 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1008 0.2694 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0068 0.3862
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0128
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0068 1
Mycobacterium ulcerans monoamine oxidase 0.0021 0.0006 0.0076
Loa Loa (eye worm) hypothetical protein 0.0077 0.0159 0.3572
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0068 0.0957
Schistosoma mansoni amine oxidase 0.0021 0.0006 0.0325
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0805 0.2141 1
Plasmodium vivax hypothetical protein, conserved 0.0021 0.0006 0.0021
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0083 0.0175 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0068 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0068 0.0898
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0128
Trypanosoma cruzi UDP-galactopyranose mutase 0.0021 0.0006 0.0021
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0068 0.0957
Brugia malayi amine oxidase, flavin-containing family protein 0.0021 0.0006 0.0008
Mycobacterium ulcerans hypothetical protein 0.0043 0.0068 0.0898
Brugia malayi hypothetical protein 0.0182 0.0446 0.0615
Brugia malayi beta-lactamase family protein 0.0043 0.0068 0.0093
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0068 0.0957
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0068 0.3862
Schistosoma mansoni hypothetical protein 0.0034 0.0041 0.2361
Mycobacterium tuberculosis Possible oxidoreductase 0.0021 0.0006 0.0081
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0068 0.0957
Brugia malayi Cation transporter family protein 0.0083 0.0175 0.0241
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0 0.5
Onchocerca volvulus 0.0043 0.0068 0.0062
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0128
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0041 0.0057
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0084 0.0116
Mycobacterium ulcerans oxidoreductase 0.0021 0.0006 0.0076
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0021 0.0006 0.0076
Loa Loa (eye worm) hypothetical protein 0.0049 0.0084 0.1882
Loa Loa (eye worm) hypothetical protein 0.0043 0.0068 0.1514
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0068 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0021 0.0006 0.0325
Toxoplasma gondii RNA-directed DNA polymerase 0.1008 0.2694 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0068 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0084 0.0116
Mycobacterium tuberculosis Conserved protein 0.0043 0.0068 0.0957
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0084 0.1882
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0068 0.0093
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0128
Echinococcus multilocularis protoporphyrinogen oxidase 0.0021 0.0006 0.0027
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0295 0.0752 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0068 0.0957
Chlamydia trachomatis protoporphyrinogen oxidase 0.0021 0.0006 0.5
Onchocerca volvulus 0.0043 0.0068 0.0062
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0083 0.0175 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0 0.5
Brugia malayi SWIRM domain containing protein 0.0021 0.0006 0.0008
Schistosoma mansoni amine oxidase 0.0021 0.0006 0.0325
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0068 0.0957
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0021 0.0006 0.0021
Brugia malayi beta-lactamase 0.0043 0.0068 0.0093
Mycobacterium leprae Probable lipase LipE 0.0043 0.0068 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0021 0.0006 0.0021
Mycobacterium tuberculosis Conserved protein 0.0043 0.0068 0.0957
Plasmodium vivax hypothetical protein, conserved 0.0021 0.0006 0.0021
Mycobacterium ulcerans beta-lactamase 0.0043 0.0068 0.0898
Onchocerca volvulus 0.0043 0.0068 0.0062
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0705 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0068 0.0898
Echinococcus granulosus lysine specific histone demethylase 1A 0.0021 0.0006 0.0843
Loa Loa (eye worm) hypothetical protein 0.0043 0.0068 0.1514
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0068 0.0957
Loa Loa (eye worm) hypothetical protein 0.0034 0.0041 0.0926
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0128
Leishmania major UDP-galactopyranose mutase 0.0021 0.0006 0.0021
Onchocerca volvulus 0.0083 0.0175 0.0169
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0021 0.0006 0.0021
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0295 0.0752 1
Echinococcus multilocularis 0.0021 0.0006 0.0027
Loa Loa (eye worm) hypothetical protein 0.0021 0.0006 0.0128
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0068 0.1514
Loa Loa (eye worm) hypothetical protein 0.0083 0.0175 0.3921
Loa Loa (eye worm) hypothetical protein 0.0043 0.0068 0.1514
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0068 0.0315
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0068 0.0251
Onchocerca volvulus 0.0182 0.0446 0.044
Onchocerca volvulus 0.0083 0.0175 0.0169
Trypanosoma cruzi UDP-galactopyranose mutase 0.0021 0.0006 0.0021
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0021 0.0006 0.0027
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0274 0.0695 0.9857
Trichomonas vaginalis esterase, putative 0.0043 0.0068 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0068 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0068 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0068 0.1514
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0068 0.0251
Giardia lamblia Telomerase catalytic subunit 0.1008 0.2694 1
Toxoplasma gondii histone lysine-specific demethylase 0.0021 0.0006 0.0021
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0068 0.0251
Loa Loa (eye worm) beta-lactamase 0.0043 0.0068 0.1514
Brugia malayi hypothetical protein 0.0021 0.0006 0.0008
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0.0006 0.0081
Loa Loa (eye worm) hypothetical protein 0.0043 0.0068 0.1514
Leishmania major hypothetical protein, conserved 0.0043 0.0068 0.0251
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0068 0.0898
Loa Loa (eye worm) hypothetical protein 0.0043 0.0068 0.1514
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0021 0.0006 0.0021
Mycobacterium ulcerans dehydrogenase 0.0021 0.0006 0.0076
Echinococcus granulosus lysine specific histone demethylase 1A 0.0021 0.0006 0.0843
Brugia malayi beta-lactamase family protein 0.0043 0.0068 0.0093

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5623 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

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

No literature references available for this target.

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