Detailed information for compound 103867

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.361 | Formula: C18H19N3O4
  • H donors: 2 H acceptors: 3 LogP: 2.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(NCc2ccc3c(c2)c(O)ncn3)cc(c1OC)OC
  • InChi: 1S/C18H19N3O4/c1-23-15-7-12(8-16(24-2)17(15)25-3)19-9-11-4-5-14-13(6-11)18(22)21-10-20-14/h4-8,10,19H,9H2,1-3H3,(H,20,21,22)
  • InChiKey: XLWZCTUBSRFWNF-UHFFFAOYSA-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
Echinococcus granulosus survival motor neuron protein 1 0.0245 0.1424 0.5012
Mycobacterium ulcerans pantoate--beta-alanine ligase 0.0692 0.4115 1
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0008 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.022 0.2131
Echinococcus multilocularis Niemann Pick C1 protein 0.0074 0.0395 0.0395
Schistosoma mansoni hypothetical protein 0.0037 0.0175 0.1694
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0179 0.103 0.5
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0179 0.103 0.2504
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0074 0.0395 0.3833
Loa Loa (eye worm) hypothetical protein 0.0179 0.103 0.6729
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0651 0.3581
Echinococcus granulosus sterol regulatory element binding protein 0.0074 0.0395 0.1389
Entamoeba histolytica hypothetical protein 0.0037 0.0175 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0175 0.0175
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.022 0.0773
Schistosoma mansoni hypothetical protein 0.0165 0.0945 0.9171
Echinococcus granulosus geminin 0.0165 0.0945 0.3325
Loa Loa (eye worm) hypothetical protein 0.0074 0.0395 0.1455
Echinococcus multilocularis neuropeptide receptor A26 0.048 0.2842 0.2842
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0179 0.103 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0084 0.0457 1
Brugia malayi CHE-14 protein 0.0074 0.0395 0.1763
Brugia malayi hypothetical protein 0.0245 0.1424 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0084 0.0457 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0179 0.103 0.5
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0179 0.103 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0251 0.0611
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0175 0.0614
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.022 0.0773
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.022 0.036
Onchocerca volvulus 0.005 0.0251 0.5
Echinococcus granulosus neuropeptide s receptor 0.048 0.2842 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0179 0.103 0.3625
Toxoplasma gondii pantoate-beta-alanine ligase 0.0692 0.4115 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.022 0.2131
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0651 0.3581
Loa Loa (eye worm) hypothetical protein 0.0245 0.1424 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0179 0.103 0.6847
Echinococcus granulosus neuropeptide receptor A26 0.048 0.2842 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.022 0.022
Echinococcus multilocularis geminin 0.0165 0.0945 0.0945
Schistosoma mansoni hypothetical protein 0.0165 0.0945 0.9171
Schistosoma mansoni patched 1 0.0074 0.0395 0.3833
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.022 0.2131
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0179 0.103 0.103
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.022 0.022
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0692 0.4115 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0074 0.0395 0.1455
Schistosoma mansoni survival motor neuron protein 0.005 0.0251 0.2435
Echinococcus multilocularis protein dispatched 1 0.0074 0.0395 0.0395
Entamoeba histolytica hypothetical protein 0.0037 0.0175 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0179 0.103 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0084 0.0457 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0074 0.0395 0.0395
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0175 0.1694
Entamoeba histolytica hypothetical protein 0.0037 0.0175 0.5
Schistosoma mansoni hypothetical protein 0.005 0.0251 0.2435
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0084 0.0457 1
Echinococcus multilocularis neuropeptide s receptor 0.048 0.2842 0.2842
Echinococcus granulosus Protein patched homolog 1 0.0074 0.0395 0.1389
Echinococcus multilocularis survival motor neuron protein 1 0.0245 0.1424 0.1424
Echinococcus granulosus Niemann Pick C1 protein 0.0074 0.0395 0.1389
Mycobacterium leprae Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0692 0.4115 1
Echinococcus multilocularis protein patched 0.0074 0.0395 0.0395
Brugia malayi MH2 domain containing protein 0.0116 0.0651 0.3812
Entamoeba histolytica hypothetical protein 0.0037 0.0175 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.0395 0.8642
Treponema pallidum bacterioferrin (TpF1) 0.0008 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Tested for 50% inhibition of L1210 cell growth in vitro ChEMBL. 2362285
IC50 (functional) > 10 uM Tested for 50% inhibition of L1210 cell growth in vitro ChEMBL. 2362285
IC50 (binding) 63.3 uM Compound was tested for inhibition of Dihydrofolate reductase isolated from human lympholblastoid cells (WI-L2) ChEMBL. 2362285
IC50 (binding) 63.3 uM Compound was tested for inhibition of Dihydrofolate reductase isolated from human lympholblastoid cells (WI-L2) ChEMBL. 2362285
IC50 (binding) >> 500 uM The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility ChEMBL. 2362285
ND (binding) >> 500 uM The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility ChEMBL. 2362285

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 2362285

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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