Detailed information for compound 934645

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 609.718 | Formula: C34H39N7O4
  • H donors: 0 H acceptors: 4 LogP: 3.82 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)c1nc(nnc1c1ccc(cc1)OC)N1CCN(CC1)C(=O)CN1CCN(CC1)c1ccc(cc1)OC
  • InChi: 1S/C34H39N7O4/c1-43-28-10-4-25(5-11-28)32-33(26-6-12-29(44-2)13-7-26)36-37-34(35-32)41-22-20-40(21-23-41)31(42)24-38-16-18-39(19-17-38)27-8-14-30(45-3)15-9-27/h4-15H,16-24H2,1-3H3
  • InChiKey: AVFSPFLOCZOTLX-UHFFFAOYSA-N  

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
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0107 0.2277 1
Mycobacterium ulcerans amidase 0.0013 0.0054 0.0054
Echinococcus granulosus fatty acid amide hydrolase 1 0.0107 0.2277 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0107 0.2277 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0107 0.2277 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0073 0.1479 0.5
Treponema pallidum hypothetical protein 0.0043 0.0773 1
Plasmodium vivax PST-A protein 0.0073 0.1479 1
Mycobacterium ulcerans lysophospholipase 0.0073 0.1479 0.1479
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.0013 0.0054 0.0054
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0073 0.1479 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0107 0.2277 1
Mycobacterium ulcerans peptide amidase, GatA 0.0013 0.0054 0.0054
Plasmodium falciparum esterase, putative 0.0073 0.1479 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0079 0.1605 0.1605
Mycobacterium ulcerans amidase 0.0013 0.0054 0.0054
Mycobacterium tuberculosis Conserved protein 0.005 0.0934 0.0934
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0073 0.1479 0.5
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.0013 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0107 0.2277 1
Echinococcus granulosus patatin phospholipase domain containing protein 0.005 0.0934 0.3959
Brugia malayi amidase 0.0107 0.2277 1
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0046 0.0844 0.3554
Loa Loa (eye worm) hypothetical protein 0.005 0.0934 0.3959
Trypanosoma brucei monoglyceride lipase, putative 0.0073 0.1479 1
Mycobacterium ulcerans amidase 0.0013 0.0054 0.0054
Trypanosoma cruzi monoglyceride lipase, putative 0.0073 0.1479 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0073 0.1479 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.1479 0.5
Mycobacterium ulcerans amidase 0.0013 0.0054 0.0054
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.0013 0.0054 0.0054
Plasmodium falciparum lysophospholipase, putative 0.0073 0.1479 1
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0434 1 1
Brugia malayi Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative 0.005 0.0934 0.3959
Plasmodium falciparum lysophospholipase, putative 0.0073 0.1479 1
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0013 0.0054 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0073 0.1479 0.5
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0046 0.0844 0.3554
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0073 0.1479 0.5
Plasmodium falciparum lysophospholipase, putative 0.0073 0.1479 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0079 0.1605 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0013 0.0054 0.5
Mycobacterium ulcerans hypothetical protein 0.0073 0.1479 0.1479
Leishmania major monoglyceride lipase, putative 0.0073 0.1479 1
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.0013 0.0054 0.0054
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0073 0.1479 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0073 0.1479 0.5
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0013 0.0054 0.0054
Trypanosoma brucei monoglyceride lipase, putative 0.0073 0.1479 1
Schistosoma mansoni amidase 0.0107 0.2277 1
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.0013 0.0054 0.0054
Onchocerca volvulus 0.005 0.0934 0.5
Mycobacterium ulcerans amidase 0.0013 0.0054 0.0054
Echinococcus multilocularis patatin phospholipase domain containing protein 0.005 0.0934 0.3959
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0073 0.1479 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 821 uM Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay ChEMBL. 25438754

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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