Detailed information for compound 927811

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.584 | Formula: C24H29N5O2S
  • H donors: 2 H acceptors: 2 LogP: 2.71 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cnc2c(c1)n(CCN1CCC(CC1)NC(=S)Nc1ccc(cc1)C)c(=O)cc2
  • InChi: 1S/C24H29N5O2S/c1-17-3-5-18(6-4-17)26-24(32)27-19-9-11-28(12-10-19)13-14-29-22-15-20(31-2)16-25-21(22)7-8-23(29)30/h3-8,15-16,19H,9-14H2,1-2H3,(H2,26,27,32)
  • InChiKey: KUIGMMIWUABSPI-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 nmda type glutamate receptor 0.0085 0.2955 0.2955
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0033 0.0762 0.0984
Brugia malayi Inositol-1 0.0039 0.1008 0.1008
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0033 0.0762 0.9144
Onchocerca volvulus 0.0051 0.1517 1
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0558 0.0558
Loa Loa (eye worm) hypothetical protein 0.0029 0.0558 0.0558
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0033 0.0762 0.0984
Schistosoma mansoni glutamate receptor kainate 0.0039 0.1019 0.1317
Schistosoma mansoni glutamate receptor kainate 0.0039 0.1019 0.1317
Brugia malayi Glutamate receptor 1 precursor 0.0039 0.1019 0.1019
Schistosoma mansoni hypothetical protein 0.018 0.698 0.9018
Schistosoma mansoni hypothetical protein 0.0051 0.1517 0.196
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0047 0.1337 0.1337
Echinococcus granulosus lamin dm0 0.0029 0.0558 0.0558
Loa Loa (eye worm) hypothetical protein 0.0033 0.0762 0.0762
Echinococcus multilocularis glutamate receptor 2 0.0032 0.0717 0.0717
Echinococcus granulosus lamin 0.0029 0.0558 0.0558
Loa Loa (eye worm) hypothetical protein 0.0033 0.0762 0.0762
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.1008 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0047 0.1337 0.1337
Echinococcus granulosus geminin 0.018 0.698 0.698
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0558 0.0558
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0558 0.0558
Echinococcus granulosus survival motor neuron protein 1 0.0251 1 1
Echinococcus multilocularis nmda type glutamate receptor 0.0085 0.2955 0.2955
Echinococcus granulosus acetylcholinesterase 0.0197 0.774 0.774
Loa Loa (eye worm) hypothetical protein 0.0033 0.0762 0.0762
Brugia malayi Carboxylesterase family protein 0.0033 0.0762 0.0762
Echinococcus multilocularis nmda type glutamate receptor 0.0092 0.3257 0.3257
Schistosoma mansoni glutamate receptor NMDA 0.0094 0.3325 0.4296
Loa Loa (eye worm) inositol-1 0.0039 0.1008 0.1008
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.1008 0.1008
Onchocerca volvulus 0.0033 0.0762 0.2123
Echinococcus multilocularis acetylcholinesterase 0.0197 0.774 0.774
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.0833 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0197 0.774 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0033 0.0762 0.0984
Loa Loa (eye worm) hypothetical protein 0.0033 0.0762 0.0762
Echinococcus granulosus neuroligin 0.0033 0.0762 0.0762
Schistosoma mansoni survival motor neuron protein 0.0051 0.1517 0.196
Brugia malayi Carboxylesterase family protein 0.0033 0.0762 0.0762
Loa Loa (eye worm) carboxylesterase 0.0033 0.0762 0.0762
Echinococcus multilocularis glutamate receptor 2 0.0047 0.1337 0.1337
Schistosoma mansoni hypothetical protein 0.018 0.698 0.9018
Brugia malayi Carboxylesterase family protein 0.0197 0.774 0.774
Loa Loa (eye worm) acetylcholinesterase 1 0.0197 0.774 0.774
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0047 0.1337 0.1337
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0051 0.1517 0.1517
Echinococcus multilocularis lamin 0.0029 0.0558 0.0558
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0536 0.0536
Schistosoma mansoni intermediate filament proteins 0.0029 0.0558 0.0721
Echinococcus multilocularis glutamate receptor NMDA 0.0077 0.2637 0.2637
Echinococcus multilocularis BC026374 protein (S09 family) 0.0033 0.0762 0.0762
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1008 1
Onchocerca volvulus 0.0033 0.0762 0.2123
Schistosoma mansoni lamin 0.0029 0.0558 0.0721
Schistosoma mansoni glutamate receptor kainate 0.0039 0.1019 0.1317
Loa Loa (eye worm) hypothetical protein 0.0197 0.774 0.774
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0047 0.1337 0.1337
Schistosoma mansoni inositol monophosphatase 0.0039 0.1008 0.1302
Loa Loa (eye worm) hypothetical protein 0.0251 1 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0015 0 0.5
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.1008 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0762 0.0762
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0033 0.0762 0.0762
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.1008 0.1008
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0047 0.1337 0.1337
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1008 1
Schistosoma mansoni gliotactin 0.0033 0.0762 0.0984
Schistosoma mansoni glutamate receptor AMPA 0.0039 0.1019 0.1317
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0047 0.1337 0.1337
Schistosoma mansoni acetylcholinesterase 0.0033 0.0762 0.0984
Onchocerca volvulus 0.0033 0.0762 0.2123
Brugia malayi Carboxylesterase family protein 0.0033 0.0762 0.0762
Echinococcus multilocularis neuroligin 0.0033 0.0762 0.0762
Echinococcus granulosus carboxylesterase 5A 0.0197 0.774 0.774
Echinococcus multilocularis glutamate receptor 2 0.0039 0.1019 0.1019
Loa Loa (eye worm) hypothetical protein 0.0197 0.774 0.774
Loa Loa (eye worm) glutamate receptor 1 0.0039 0.1019 0.1019
Echinococcus granulosus intermediate filament protein 0.0029 0.0558 0.0558
Echinococcus granulosus glutamate receptor NMDA 0.0077 0.2637 0.2637
Loa Loa (eye worm) hypothetical protein 0.0033 0.0762 0.0762
Echinococcus granulosus acetylcholinesterase 0.0197 0.774 0.774
Brugia malayi Carboxylesterase family protein 0.0033 0.0762 0.0762
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0033 0.0762 0.9144
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0033 0.0762 0.0984
Schistosoma mansoni lamin 0.0029 0.0558 0.0721
Mycobacterium tuberculosis Carboxylesterase LipT 0.0033 0.0762 0.9144
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1008 1
Echinococcus granulosus glutamate receptor 2 0.0032 0.0717 0.0717
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0047 0.1337 0.1337
Loa Loa (eye worm) carboxylesterase 0.0033 0.0762 0.0762
Echinococcus multilocularis para nitrobenzyl esterase 0.0033 0.0762 0.0762
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0047 0.1337 0.1337
Echinococcus multilocularis musashi 0.0029 0.0558 0.0558
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.1008 0.5
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.1008 1
Onchocerca volvulus 0.0033 0.0762 0.2123
Echinococcus granulosus BC026374 protein S09 family 0.0033 0.0762 0.0762
Schistosoma mansoni glutamate receptor NMDA 0.0124 0.4631 0.5984
Echinococcus multilocularis acetylcholinesterase 0.0197 0.774 0.774
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.1008 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.1008 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0033 0.0762 0.0762
Echinococcus multilocularis survival motor neuron protein 1 0.0251 1 1
Schistosoma mansoni ATP-binding cassette transporter 0.0039 0.1019 0.1317
Echinococcus granulosus para nitrobenzyl esterase 0.0033 0.0762 0.0762
Loa Loa (eye worm) carboxylesterase 0.0197 0.774 0.774
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.1008 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.1008 0.1302
Brugia malayi hypothetical protein 0.0033 0.0762 0.0762
Loa Loa (eye worm) hypothetical protein 0.0033 0.0762 0.0762
Echinococcus multilocularis geminin 0.018 0.698 0.698
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0094 0.3325 0.3325
Echinococcus granulosus nmda type glutamate receptor 0.0092 0.3257 0.3257
Brugia malayi Glutamate receptor 2 precursor 0.0039 0.1019 0.1019
Echinococcus multilocularis lamin dm0 0.0029 0.0558 0.0558
Loa Loa (eye worm) glutamate receptor 2 0.0039 0.1019 0.1019
Echinococcus multilocularis carboxylesterase 5A 0.0197 0.774 0.774
Schistosoma mansoni neuroligin 3 (S09 family) 0.0033 0.0762 0.0984
Echinococcus granulosus glutamate NMDA receptor subunit 0.0094 0.3325 0.3325
Brugia malayi intermediate filament protein 0.0029 0.0558 0.0558
Onchocerca volvulus 0.0033 0.0762 0.2123
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.0833 1
Brugia malayi Carboxylesterase family protein 0.0197 0.774 0.774
Schistosoma mansoni glutamate receptor AMPA 0.0039 0.1019 0.1317
Echinococcus granulosus glutamate receptor 2 0.0047 0.1337 0.1337
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.1008 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (ADMET) = 38.83 % Cytotoxicity against mouse RAW264.7 cells at 100 uM after 48 hrs by MTT assay ChEMBL. 25127151
MIC (functional) = 3.45 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 7 days by microplate alamar blue assay ChEMBL. 25127151

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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