Detailed information for compound 1775261

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.65 | Formula: C33H36N2O4
  • H donors: 0 H acceptors: 1 LogP: 5.72 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=c1oc2cc(OCCN3CCCC3)ccc2c(c1c1ccccc1)c1ccc(cc1)OCCN1CCCC1
  • InChi: 1S/C33H36N2O4/c36-33-32(25-8-2-1-3-9-25)31(26-10-12-27(13-11-26)37-22-20-34-16-4-5-17-34)29-15-14-28(24-30(29)39-33)38-23-21-35-18-6-7-19-35/h1-3,8-15,24H,4-7,16-23H2
  • InChiKey: BWTGOSUFBQIILK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Schistosoma mansoni unc-13 (munc13) 0.0317 0.1063 0.1063
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.2613 1 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.2613 1 0.5
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0317 0.1063 0.1063
Loa Loa (eye worm) isocitrate dehydrogenase 0.2613 1 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2613 1 1
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0317 0.1063 0.1063
Echinococcus multilocularis isocitrate dehydrogenase 0.2613 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.2613 1 0.5
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0317 0.1063 0.1063
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0317 0.1063 0.5
Entamoeba histolytica tartrate dehydrogenase, putative 0.0317 0.1063 0.5
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0317 0.1063 0.1063
Brugia malayi Probable isocitrate dehydrogenase 0.0317 0.1063 0.1063
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0317 0.1063 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.2613 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.2613 1 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.2613 1 1
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0317 0.1063 0.1063
Brugia malayi Probable isocitrate dehydrogenase 0.0317 0.1063 0.1063
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2613 1 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0317 0.1063 0.1063
Brugia malayi Isocitrate dehydrogenase 0.2613 1 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0317 0.1063 0.1063
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2613 1 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.2613 1 1
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0317 0.1063 0.5
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0317 0.1063 0.1063
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2613 1 1
Loa Loa (eye worm) hypothetical protein 0.0317 0.1063 0.1063
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0317 0.1063 0.1063
Trichomonas vaginalis isocitrate dehydrogenase, putative 0.0317 0.1063 0.5
Schistosoma mansoni isocitrate dehydrogenase 0.0317 0.1063 0.1063
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.2613 1 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.2613 1 1
Toxoplasma gondii isocitrate dehydrogenase 0.2613 1 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.2613 1 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.2613 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.93 uM Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay ChEMBL. 23902804

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23902804

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.