Detailed information for compound 1439916

Basic information

Technical information
  • TDR Targets ID: 1439916
  • Name: 3-chloro-N-(3-methylbutyl)benzamide
  • MW: 225.715 | Formula: C12H16ClNO
  • H donors: 1 H acceptors: 1 LogP: 3.51 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCNC(=O)c1cccc(c1)Cl)C
  • InChi: 1S/C12H16ClNO/c1-9(2)6-7-14-12(15)10-4-3-5-11(13)8-10/h3-5,8-9H,6-7H2,1-2H3,(H,14,15)
  • InChiKey: WGKDDSBRZJQOJL-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-chloro-N-isopentyl-benzamide
  • 3-chloro-N-isopentylbenzamide
  • 3-chloro-N-isoamyl-benzamide
  • MLS000061498
  • SMR000070677
  • ST043526
  • TimTec1_003271
  • ZINC00030398

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Pseudomonas aeruginosa (strain LESB58) PvdQ 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
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0062 0.0216 0.0211
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.1898 0.189
Trypanosoma brucei Aminopeptidase M1, putative 0.0062 0.0216 0.5
Schistosoma mansoni hypothetical protein 0.0051 0.0061 0.007
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.1826 0.2442
Loa Loa (eye worm) hypothetical protein 0.0145 0.1457 0.1448
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0062 0.0216 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.012 0.0109
Echinococcus multilocularis endothelin converting enzyme 1 0.0197 0.2219 0.2932
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0062 0.0216 0.0134
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0062 0.0216 0.0211
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0099 0.0773 0.1048
Loa Loa (eye worm) hypothetical protein 0.0149 0.1508 0.1499
Mycobacterium leprae probable zinc metalloprotease 0.0197 0.2219 0.5
Trypanosoma cruzi Aminopeptidase M1, putative 0.0062 0.0216 0.5
Loa Loa (eye worm) hypothetical protein 0.0197 0.2219 0.2211
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0099 0.0773 0.1048
Loa Loa (eye worm) hypothetical protein 0.0097 0.0746 0.0736
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0721 1 1
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0537 0.728 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0062 0.0216 0.5
Schistosoma mansoni neprilysin-2 (M13 family) 0.0099 0.0773 0.1048
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0062 0.0216 0.0134
Schistosoma mansoni hypothetical protein 0.0051 0.0061 0.007
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0062 0.0216 0.0134
Loa Loa (eye worm) hypothetical protein 0.0081 0.0502 0.0492
Echinococcus multilocularis aminopeptidase N 0.0143 0.1419 0.1815
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0062 0.0216 0.0134
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0537 0.728 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.012 0.0077
Loa Loa (eye worm) hypothetical protein 0.0149 0.1508 0.1499
Loa Loa (eye worm) hypothetical protein 0.0197 0.2219 0.2211
Loa Loa (eye worm) peptidase family M13 containing protein 0.0145 0.1457 0.1448
Schistosoma mansoni neprilysin 0.0051 0.0061 0.007
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.1898 0.2597
Loa Loa (eye worm) hypothetical protein 0.0149 0.1508 0.1499
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0062 0.0216 0.0134
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0197 0.2219 0.3038
Loa Loa (eye worm) hypothetical protein 0.0145 0.1457 0.1448
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0197 0.2219 0.2211
Mycobacterium ulcerans zinc metalloprotease 0.0197 0.2219 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0064 0.5
Toxoplasma gondii peptidase family M13 protein 0.0197 0.2219 1
Echinococcus granulosus aminopeptidase N 0.0143 0.1419 0.1878
Loa Loa (eye worm) hypothetical protein 0.0145 0.1457 0.1448
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.012 0.015
Onchocerca volvulus 0.0097 0.0746 0.4406
Entamoeba histolytica aminopeptidase, putative 0.0062 0.0216 1
Brugia malayi hypothetical protein 0.0242 0.2887 0.288
Trypanosoma brucei Aminopeptidase M1, putative 0.0062 0.0216 0.5
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0062 0.0216 0.5
Echinococcus granulosus endothelin converting enzyme 1 0.0197 0.2219 0.2987
Loa Loa (eye worm) peptidase family M1 containing protein 0.0121 0.1093 0.1084
Brugia malayi Peptidase family M1 containing protein 0.0143 0.1419 0.141
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0062 0.0216 0.0134
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0062 0.0216 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0 0.5
Schistosoma mansoni hypothetical protein 0.0051 0.0061 0.007
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0062 0.0216 0.0282
Loa Loa (eye worm) hypothetical protein 0.0149 0.1508 0.1499
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.012 0.015
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0 0.5
Loa Loa (eye worm) peptidase family M13 containing protein 0.0145 0.1457 0.1448
Loa Loa (eye worm) aminopeptidase N 0.0062 0.0216 0.0205
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0099 0.0773 0.1048
Schistosoma mansoni hypothetical protein 0.0051 0.0061 0.007
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.012 0.0109
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0099 0.0773 0.1048
Brugia malayi Peptidase family M1 containing protein 0.0062 0.0216 0.0205
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.012 0.0077
Trypanosoma cruzi aminopeptidase, putative 0.0062 0.0216 0.5
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0062 0.0216 0.5
Loa Loa (eye worm) hypothetical protein 0.0149 0.1508 0.1499
Schistosoma mansoni hypothetical protein 0.0051 0.0061 0.007
Echinococcus granulosus leukotriene A 4 hydrolase 0.0537 0.728 1
Brugia malayi Peptidase family M13 containing protein 0.0197 0.2219 0.2211
Loa Loa (eye worm) hypothetical protein 0.0145 0.1457 0.1448
Loa Loa (eye worm) hypothetical protein 0.0197 0.2219 0.2211
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3424 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0062 0.0216 0.0211
Loa Loa (eye worm) hypothetical protein 0.0103 0.0828 0.0818
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0062 0.0216 0.0211
Onchocerca volvulus 0.0143 0.1419 1
Loa Loa (eye worm) acetyltransferase 0.0175 0.1898 0.189
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0062 0.0216 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.1508 0.1499
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.1898 0.2484
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0062 0.0216 0.0282
Brugia malayi hypothetical protein 0.0062 0.0216 0.0205
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0537 0.728 0.7277
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.012 0.015
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0051 0.0061 0.007
Schistosoma mansoni hypothetical protein 0.0051 0.0061 0.007

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 6.33 uM PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968] ChEMBL. No reference
Potency (functional) = 1.2589 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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