Detailed information for compound 1831900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 605.508 | Formula: C33H30Cl2N2O5
  • H donors: 1 H acceptors: 3 LogP: 6.94 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)N(C(=O)c1ccccc1Cl)C(c1occ(c(=O)c1)OCc1ccccc1)C(=O)NC1CCCCC1
  • InChi: 1S/C33H30Cl2N2O5/c34-23-15-17-25(18-16-23)37(33(40)26-13-7-8-14-27(26)35)31(32(39)36-24-11-5-2-6-12-24)29-19-28(38)30(21-42-29)41-20-22-9-3-1-4-10-22/h1,3-4,7-10,13-19,21,24,31H,2,5-6,11-12,20H2,(H,36,39)
  • InChiKey: KVXLAPJDNHTDAZ-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
Brugia malayi Metabotropic glutamate receptor precursor. 0.1843 0.8086 1
Schistosoma mansoni protein kinase 0.0173 0.058 0.0629
Schistosoma mansoni metabotropic glutamate receptor 0.0898 0.3839 0.4163
Trypanosoma cruzi extracellular receptor, putative 0.0173 0.058 0.5
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.167 0.7307 0.9037
Entamoeba histolytica hypothetical protein 0.0173 0.058 0.5
Echinococcus granulosus GPCR family 3 C terminal 0.0299 0.1145 0.1145
Brugia malayi metabotropic glutamate receptor type 2 0.0898 0.3839 0.4748
Echinococcus granulosus atrial natriuretic peptide receptor 0.0173 0.058 0.058
Loa Loa (eye worm) hypothetical protein 0.0299 0.1145 0.1145
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.0707 0.0707
Loa Loa (eye worm) RGC/RGC protein kinase 0.0173 0.058 0.058
Echinococcus multilocularis glutamate receptor 2 0.0173 0.058 0.058
Schistosoma mansoni metabotropic glutamate receptor 0.1544 0.6741 0.731
Schistosoma mansoni hypothetical protein 0.0047 0.0011 0.0012
Leishmania major extracellular receptor, putative 0.0173 0.058 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.058 0.058
Loa Loa (eye worm) metabotropic glutamate receptor 8 0.0173 0.058 0.058
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0173 0.058 0.0717
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0065 0.0065
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0173 0.058 0.058
Schistosoma mansoni survival motor neuron protein 0.0047 0.0011 0.0012
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0173 0.058 0.5014
Loa Loa (eye worm) hypothetical protein 0.0229 0.0831 0.0831
Loa Loa (eye worm) glutamate receptor 0.1843 0.8086 0.8086
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0173 0.058 0.058
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0321 0.0321
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0299 0.1145 1
Echinococcus granulosus glutamate receptor 2 0.0173 0.058 0.058
Onchocerca volvulus 0.0173 0.058 0.5014
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0065 0.0071
Loa Loa (eye worm) hypothetical protein 0.0173 0.058 0.058
Loa Loa (eye worm) glutamate receptor 0.0725 0.306 0.306
Brugia malayi Pre-SET motif family protein 0.0202 0.0707 0.0875
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0065 0.0071
Echinococcus multilocularis GPCR, family 3, C terminal 0.0299 0.1145 0.1145
Schistosoma mansoni hypothetical protein 0.0299 0.1145 0.1242
Loa Loa (eye worm) hypothetical protein 0.0173 0.058 0.058
Echinococcus granulosus metabotropic glutamate receptor 2 0.1544 0.6741 0.6741
Echinococcus granulosus survival motor neuron protein 1 0.0229 0.0831 0.0831
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0173 0.058 0.058
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0065 0.5
Onchocerca volvulus 0.0173 0.058 0.5014
Loa Loa (eye worm) hypothetical protein 0.0173 0.058 0.058
Loa Loa (eye worm) hypothetical protein 0.0173 0.058 0.058
Echinococcus granulosus glutamate receptor 2 0.0173 0.058 0.058
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0065 0.5
Echinococcus multilocularis metabotropic glutamate receptor 2 0.1544 0.6741 0.6741
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0472 0.1924 0.1924
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0173 0.058 0.058
Brugia malayi Receptor family ligand binding region containing protein 0.0173 0.058 0.0717
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0173 0.058 0.058
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0173 0.058 0.058
Schistosoma mansoni tyrosine kinase 0.0173 0.058 0.0629
Echinococcus granulosus receptor type guanylyl cyclase 0.0173 0.058 0.058
Loa Loa (eye worm) hypothetical protein 0.0472 0.1924 0.1924
Onchocerca volvulus 0.023 0.0832 0.7241
Echinococcus granulosus tyrosine kinase 0.0173 0.058 0.058
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0173 0.058 0.058
Onchocerca volvulus Poor gastrulation protein homolog 0.0299 0.1145 1
Echinococcus multilocularis glutamate receptor 2 0.0173 0.058 0.058
Schistosoma mansoni tyrosine kinase 0.0173 0.058 0.0629
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.2096 0.9221 1
Echinococcus multilocularis tyrosine kinase 0.0173 0.058 0.058
Echinococcus granulosus nmda type glutamate receptor 0.0173 0.058 0.058
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0065 0.0065
Brugia malayi Guanylyl cyclase protein 23 0.0173 0.058 0.0717
Echinococcus multilocularis nmda type glutamate receptor 0.0173 0.058 0.058
Trichomonas vaginalis set domain proteins, putative 0.023 0.0832 0.5
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0299 0.1145 0.1417
Brugia malayi hypothetical protein 0.0229 0.0831 0.1027
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0065 0.5
Echinococcus multilocularis receptor type guanylyl cyclase 0.0173 0.058 0.058
Loa Loa (eye worm) hypothetical protein 0.0173 0.058 0.058
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0065 0.5
Loa Loa (eye worm) RGC/RGC protein kinase 0.0173 0.058 0.058
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0173 0.058 0.058
Schistosoma mansoni glutamate receptor NMDA 0.0173 0.058 0.0629
Brugia malayi MH2 domain containing protein 0.0116 0.0321 0.0397
Loa Loa (eye worm) hypothetical protein 0.0173 0.058 0.058
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0321 0.0321
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0173 0.058 0.058
Echinococcus multilocularis survival motor neuron protein 1 0.0229 0.0831 0.0831
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0472 0.1924 0.1924
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0065 0.5
Brugia malayi Receptor family ligand binding region containing protein 0.0472 0.1924 0.238
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0011 0.0013
Loa Loa (eye worm) RGC/RGC protein kinase 0.0173 0.058 0.058
Brugia malayi hypothetical protein 0.0173 0.058 0.0717

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.52 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay ChEMBL. 23827179

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.

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