Detailed information for compound 303113

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.534 | Formula: C27H28N4O6
  • H donors: 5 H acceptors: 5 LogP: 3.62 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)C(=O)N[C@H](C(=O)N[C@H](c1ccccc1)C)Cc1ccc(cc1)NC(=O)OCc1ccccc1
  • InChi: 1S/C27H28N4O6/c1-18(21-10-6-3-7-11-21)28-24(32)23(30-25(33)26(34)31-36)16-19-12-14-22(15-13-19)29-27(35)37-17-20-8-4-2-5-9-20/h2-15,18,23,36H,16-17H2,1H3,(H,28,32)(H,29,35)(H,30,33)(H,31,34)/t18-,23-/m0/s1
  • InChiKey: DBMDIXBZZAINQH-MBSDFSHPSA-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
Mycobacterium tuberculosis Probable esterase LipM 0.0172 0 0.5
Mycobacterium ulcerans lipase LipI 0.0172 0 0.5
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0172 0 0.5
Mycobacterium ulcerans lipase LipH 0.0172 0 0.5
Loa Loa (eye worm) hypothetical protein 1.0158 1 1
Onchocerca volvulus 0.0172 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0172 0 0.5
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0172 0 0.5
Mycobacterium ulcerans esterase/lipase 0.0172 0 0.5
Mycobacterium tuberculosis Probable lipase LipH 0.0172 0 0.5
Leishmania major ecotin, putative 0.0172 0 0.5
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0172 0 0.5
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0172 0 0.5
Brugia malayi aryl-acylamidase 0.0172 0 0.5
Mycobacterium leprae Possible lipase LipU 0.0172 0 0.5
Leishmania major hypothetical protein, conserved 0.0172 0 0.5
Mycobacterium ulcerans esterase LipW 0.0172 0 0.5
Mycobacterium tuberculosis Possible lipase LipU 0.0172 0 0.5
Mycobacterium tuberculosis Probable esterase LipC 0.0172 0 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0172 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0172 0 0.5
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0172 0 0.5
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0172 0 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0172 0 0.5
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0172 0 0.5
Trichomonas vaginalis Esterase, putative 0.0172 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.0158 1 1
Mycobacterium ulcerans lipase/esterase LipN 0.0172 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.0158 1 1
Trichomonas vaginalis Esterase, putative 0.0172 0 0.5
Mycobacterium ulcerans esterase LipC 0.0172 0 0.5
Mycobacterium ulcerans esterase LipO 0.0172 0 0.5
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0172 0 0.5
Echinococcus multilocularis hormone sensitive lipase 1.0158 1 0.5
Mycobacterium tuberculosis Probable esterase LipO 0.0172 0 0.5
Trichomonas vaginalis Esterase, putative 0.0172 0 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0172 0 0.5
Mycobacterium ulcerans carboxylesterase LipQ 0.0172 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 1.0158 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0172 0 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0172 0 0.5
Mycobacterium ulcerans membrane-bound esterase LipM 0.0172 0 0.5
Mycobacterium tuberculosis Possible esterase LipW 0.0172 0 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0172 0 0.5
Mycobacterium ulcerans lipase LipU 0.0172 0 0.5
Mycobacterium ulcerans lipase LipU 0.0172 0 0.5
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0172 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 22 % Percent remaining enzyme activity (RA) in human gelatinase B (matrix metalloproteinase-9) ChEMBL. 11958997
Inhibition (binding) = 22 % Percent remaining enzyme activity (RA) in human gelatinase B (matrix metalloproteinase-9) ChEMBL. 11958997
Inhibition (binding) = 32 % Percent remaining enzyme activity (RA) in neutrophil collagenase (matrix metalloproteinase-8) ChEMBL. 11958997
Inhibition (binding) = 32 % Percent remaining enzyme activity (RA) in neutrophil collagenase (matrix metalloproteinase-8) ChEMBL. 11958997
Inhibition (binding) = 76 % Percent remaining enzyme activity (RA) in catalytic domains of the membrane type MT1-MMP (matrix metalloproteinase-14) ChEMBL. 11958997
Inhibition (binding) = 76 % Percent remaining enzyme activity (RA) in catalytic domains of the membrane type MT1-MMP (matrix metalloproteinase-14) ChEMBL. 11958997

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

1 literature reference was collected for this gene.

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