Detailed information for compound 1379276

Basic information

Technical information
  • TDR Targets ID: 1379276
  • Name: STOCK1N-67375
  • MW: 420.458 | Formula: C24H24N2O5
  • H donors: 0 H acceptors: 3 LogP: 2.08 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1cc(C)c2c(o1)c(C)c(cc2)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
  • InChi: 1S/C24H24N2O5/c1-14-8-23(29)31-24-15(2)20(7-6-18(14)24)30-13-22(28)25-10-16-9-17(12-25)19-4-3-5-21(27)26(19)11-16/h3-8,16-17H,9-13H2,1-2H3/t16-,17+/m1/s1
  • InChiKey: LHKWUNVKESMUNL-SJORKVTESA-N  

Network

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Synonyms

  • ZINC06624149

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
Brugia malayi beta-lactamase family protein 0.0043 0.0681 0.1094
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0032 0.0232 0.1032
Brugia malayi beta-lactamase 0.0043 0.0681 0.1094
Loa Loa (eye worm) hypothetical protein 0.0043 0.0681 0.1094
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0681 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0.0681 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.1078 0.2052
Echinococcus multilocularis 0.011 0.3324 1
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0044 0.0701 0.1143
Giardia lamblia High cysteine membrane protein Group 2 0.0051 0.0966 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0681 0.1094
Echinococcus multilocularis neuroendocrine convertase 2 0.0086 0.2358 0.6881
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0681 0.1557
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0044 0.0701 0.1143
Echinococcus granulosus Furin 1 0.0032 0.0232 0.0011
Mycobacterium ulcerans lipase LipD 0.0043 0.0681 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0.0681 0.5
Echinococcus multilocularis potassium voltage gated channel protein 0.0044 0.0701 0.153
Loa Loa (eye worm) hypothetical protein 0.0136 0.4373 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0681 0.1557
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0681 0.3031
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0032 0.0232 0.1032
Trichomonas vaginalis esterase, putative 0.0043 0.0681 0.3031
Toxoplasma gondii ABC1 family protein 0.0043 0.0681 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0681 0.5
Echinococcus granulosus furin 0.0136 0.4373 1
Onchocerca volvulus 0.0043 0.0681 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0681 0.5
Schistosoma mansoni furin-1 (S08 family) 0.0059 0.1309 0.2995
Loa Loa (eye worm) beta-lactamase 0.0043 0.0681 0.1094
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0083 0.2246 0.652
Brugia malayi proprotein convertase 2 0.0086 0.2358 0.514
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0681 0.5
Loa Loa (eye worm) proprotein convertase 2 0.0032 0.0232 0.0011
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0136 0.4373 1
Brugia malayi neuroendocrine convertase 1 precursor 0.0086 0.2358 0.514
Leishmania major hypothetical protein, conserved 0.0043 0.0681 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0681 0.5
Loa Loa (eye worm) endoprotease bli-4 0.0136 0.4373 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0681 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0681 0.3031
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0083 0.2246 1
Onchocerca volvulus 0.0043 0.0681 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0083 0.2246 1
Echinococcus multilocularis Furin 1 0.0032 0.0232 0.0015
Onchocerca volvulus 0.0043 0.0681 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0032 0.0232 0.1032
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0681 0.3031
Loa Loa (eye worm) hypothetical protein 0.0043 0.0681 0.1094
Schistosoma mansoni tyrosine kinase 0.0032 0.0227 0.052
Loa Loa (eye worm) hypothetical protein 0.0043 0.0681 0.1094
Brugia malayi beta-lactamase family protein 0.0043 0.0681 0.1094
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0032 0.0232 0.1032
Loa Loa (eye worm) hypothetical protein 0.0043 0.0681 0.1094
Loa Loa (eye worm) hypothetical protein 0.0043 0.0681 0.1094
Loa Loa (eye worm) hypothetical protein 0.0044 0.0701 0.1143
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.0701 0.1603
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0681 0.1465
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0681 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0681 0.1094
Brugia malayi endoprotease bli-4 precursor 0.0136 0.4373 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0681 0.1094
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0032 0.0232 0.1032
Schistosoma mansoni voltage-gated potassium channel 0.0044 0.0701 0.1603
Echinococcus granulosus neuroendocrine convertase 2 0.0086 0.2358 0.514
Echinococcus granulosus potassium voltage gated channel protein 0.0044 0.0701 0.1143
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0681 0.1094
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0032 0.0232 0.053
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0042 0.0625 0.1283
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0681 0.3031
Mycobacterium ulcerans beta-lactamase 0.0043 0.0681 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0681 0.3031
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0083 0.2246 0.487
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0032 0.0232 0.1032
Brugia malayi celfurPC protein 0.011 0.3324 0.747

Activities

Activity type Activity value Assay description Source 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
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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