Detailed information for compound 1630823

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 521.032 | Formula: C23H29ClN6O4S
  • H donors: 1 H acceptors: 5 LogP: 1.19 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=O)CN1CCN(CC1)Cc1onc(n1)c1cn(c2c1cccc2Cl)CC1CCS(=O)(=O)CC1
  • InChi: 1S/C23H29ClN6O4S/c24-19-3-1-2-17-18(13-30(22(17)19)12-16-4-10-35(32,33)11-5-16)23-26-21(34-27-23)15-29-8-6-28(7-9-29)14-20(25)31/h1-3,13,16H,4-12,14-15H2,(H2,25,31)
  • InChiKey: ZCEXMPINLFGGOH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cannabinoid receptor 1 (brain) Starlite/ChEMBL References

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 potassium-dependent sodium-calcium exchanger 3 4 0.0201 0.0241 0.0236
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0033 0.003 1
Echinococcus granulosus geminin 0.0152 0.0179 0.0173
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0055 0.0057 0.0051
Echinococcus granulosus inositol monophosphatase 1 0.0033 0.003 0.0024
Loa Loa (eye worm) hypothetical protein 0.0134 0.0156 0.0151
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0015 0.001
Schistosoma mansoni hypothetical protein 0.0201 0.0241 0.0236
Treponema pallidum hypothetical protein 0.0201 0.0241 0.5
Schistosoma mansoni cpg binding protein 0.0029 0.0024 0.0019
Loa Loa (eye worm) hypothetical protein 0.0045 0.0044 0.0038
Brugia malayi Bromodomain containing protein 0.0034 0.0031 0.0078
Brugia malayi Muscleblind-like protein 0.0134 0.0156 0.0391
Schistosoma mansoni hypothetical protein 0.0014 0.0006 0.0001
Onchocerca volvulus Sodium\/potassium\/calcium exchanger 0.0201 0.0241 1
Echinococcus granulosus methyl CpG binding domain protein 2 0.0015 0.0007 0.0002
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0055 0.0057 0.0051
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0014 0.0006 0.0178
Schistosoma mansoni cpg binding protein 0.0026 0.002 0.0015
Schistosoma mansoni jumonji/arid domain-containing protein 0.0056 0.0058 0.0053
Brugia malayi jmjC domain containing protein 0.0014 0.0006 0.0014
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0017 0.001 0.0004
Loa Loa (eye worm) PHD-finger family protein 0.0018 0.0011 0.0006
Schistosoma mansoni methyl-cpg binding protein mbd 0.0015 0.0007 0.0002
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0054 0.0057 0.0051
Brugia malayi CXXC zinc finger family protein 0.0026 0.002 0.0051
Schistosoma mansoni hypothetical protein 0.0014 0.0006 0.0001
Schistosoma mansoni hypothetical protein 0.0014 0.0006 0.0001
Mycobacterium ulcerans aldehyde dehydrogenase 0.0054 0.0056 1
Schistosoma mansoni zinc finger protein 0.0019 0.0012 0.0007
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0017 0.001 0.0004
Brugia malayi jmjC domain containing protein 0.0014 0.0006 0.0014
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0054 0.0056 0.0051
Schistosoma mansoni sodium/calcium exchanger 0.7952 1 1
Echinococcus granulosus sodium:potassium:calcium exchanger 6 0.0201 0.0241 0.0235
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0033 0.003 0.1018
Loa Loa (eye worm) hypothetical protein 0.003 0.0026 0.0021
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0033 0.003 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.1403 0.1754 1
Echinococcus multilocularis zinc finger protein 0.0019 0.0012 0.0006
Loa Loa (eye worm) jmjC domain-containing protein 0.0056 0.0058 0.0053
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0032 0.0028 0.0023
Loa Loa (eye worm) hypothetical protein 0.3181 0.3993 0.399
Echinococcus multilocularis muscleblind protein 0.0134 0.0156 0.0151
Echinococcus multilocularis lysine specific demethylase 5A 0.0053 0.0054 0.0049
Brugia malayi latrophilin 2 splice variant baaae 0.003 0.0026 0.0066
Schistosoma mansoni inositol monophosphatase 0.0033 0.003 0.0024
Brugia malayi PHD-finger family protein 0.0024 0.0018 0.0045
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0033 0.003 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0016 0.0008 0.0002
Loa Loa (eye worm) bromodomain containing protein 0.0016 0.0008 0.0002
Echinococcus multilocularis dnaJ subfamily B 0.0366 0.0448 0.0443
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0014 0.0006 0.0014
Schistosoma mansoni hypothetical protein 0.003 0.0026 0.0021
Echinococcus granulosus sodium:potassium:calcium exchanger 0.0201 0.0241 0.0235
Loa Loa (eye worm) Na/Ca eXchangers family member 0.0201 0.0241 0.0235
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0053 0.0054 0.0049
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0016 0.0008 0.0003
Loa Loa (eye worm) hypothetical protein 0.0063 0.0068 0.0062
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0015 0.0007 0.0002
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0054 0.0056 0.0051
Brugia malayi hypothetical protein 0.0032 0.0028 0.0071
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0201 0.0241 0.0236
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0725 0.0901 0.0896
Echinococcus granulosus zinc finger protein 0.0019 0.0012 0.0006
Toxoplasma gondii manganese resistance 1 protein, putative 0.0201 0.0241 1
Schistosoma mansoni cpg binding protein 0.0029 0.0024 0.0019
Mycobacterium tuberculosis Probable ionic transporter integral membrane protein ChaA 0.0201 0.0241 1
Loa Loa (eye worm) hypothetical protein 0.0134 0.0156 0.0151
Mycobacterium ulcerans aldehyde dehydrogenase 0.0054 0.0056 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0054 0.0056 1
Schistosoma mansoni hypothetical protein 0.0366 0.0448 0.0443
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0015 0.001
Schistosoma mansoni hypothetical protein 0.0014 0.0006 0.0001
Loa Loa (eye worm) hypothetical protein 0.0201 0.0241 0.0235
Echinococcus multilocularis muscleblind protein 1 0.0134 0.0156 0.0151
Schistosoma mansoni jumonji domain containing protein 0.0053 0.0054 0.0049
Echinococcus granulosus histone lysine methyltransferase setb 0.0016 0.0008 0.0002
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0014 0.0006 0.0178
Mycobacterium ulcerans aldehyde dehydrogenase 0.0054 0.0056 1
Brugia malayi Sodium/calcium exchanger protein 0.3181 0.3993 1
Plasmodium falciparum cation/H+ antiporter 0.0201 0.0241 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0051 0.0052 0.1968
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0032 0.0028 0.0023
Schistosoma mansoni aldehyde dehydrogenase 0.0054 0.0056 0.0051
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0045 0.0044 0.0038
Toxoplasma gondii aldehyde dehydrogenase 0.0054 0.0056 0.2157
Loa Loa (eye worm) hypothetical protein 0.0036 0.0034 0.0028
Echinococcus multilocularis geminin 0.0152 0.0179 0.0173
Echinococcus multilocularis sodium:potassium:calcium exchanger 0.0201 0.0241 0.0235
Schistosoma mansoni bromodomain containing protein 0.0058 0.0061 0.0056
Echinococcus granulosus cpg binding protein 0.0029 0.0024 0.0019
Schistosoma mansoni transcription factor LCR-F1 0.0032 0.0028 0.0023
Loa Loa (eye worm) hypothetical protein 0.0016 0.0008 0.0002
Brugia malayi Inositol-1 0.0033 0.003 0.0074
Brugia malayi Calcitonin receptor-like protein seb-1 0.0045 0.0044 0.011
Trichomonas vaginalis conserved hypothetical protein 0.0201 0.0241 0.1224
Brugia malayi jmjC domain containing protein 0.0053 0.0054 0.0136
Loa Loa (eye worm) inositol-1 0.0033 0.003 0.0024
Plasmodium vivax cation/H+ antiporter, putative 0.0201 0.0241 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0015 0.0007 0.0002
Schistosoma mansoni jumonji/arid domain-containing protein 0.0056 0.0058 0.0053
Echinococcus granulosus muscleblind protein 0.0134 0.0156 0.0151
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0045 0.0044 0.011
Loa Loa (eye worm) CXXC zinc finger family protein 0.0026 0.002 0.0015
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0033 0.003 0.0051
Brugia malayi jmjC domain containing protein 0.0014 0.0006 0.0014
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0015 0.001
Loa Loa (eye worm) hypothetical protein 0.0201 0.0241 0.0235
Brugia malayi jmjC domain containing protein 0.0056 0.0058 0.0146
Trichomonas vaginalis alpha-L-fucosidase, putative 0.1403 0.1754 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0038 0.0032
Trichomonas vaginalis conserved hypothetical protein 0.0201 0.0241 0.1224
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0053 0.0054 0.0049
Brugia malayi Na/Ca eXchangers family member (ncx-4) 0.0201 0.0241 0.0603
Schistosoma mansoni hypothetical protein 0.0032 0.0028 0.0023
Echinococcus granulosus lysine specific demethylase 5A 0.0056 0.0058 0.0053
Echinococcus multilocularis sodium calcium exchanger 0.7952 1 1
Echinococcus granulosus dnaJ subfamily B 0.0366 0.0448 0.0443
Mycobacterium leprae Probable ionic transporter integral membrane protein ChaA 0.0201 0.0241 1
Brugia malayi Bromodomain containing protein 0.0069 0.0074 0.0186
Echinococcus multilocularis cpg binding protein 0.0029 0.0024 0.0019
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0032 0.0028 0.0023
Schistosoma mansoni hypothetical protein 0.0152 0.0179 0.0174
Brugia malayi jmjC domain containing protein 0.0014 0.0006 0.0014
Schistosoma mansoni hypothetical protein 0.0018 0.0011 0.0006
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0014 0.0006 0.0178
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0033 0.003 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0016 0.0008 0.0003
Schistosoma mansoni inositol monophosphatase 0.0033 0.003 0.0024
Schistosoma mansoni aldehyde dehydrogenase 0.0054 0.0056 0.0051
Loa Loa (eye worm) hypothetical protein 0.0034 0.0031 0.0026
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0054 0.0056 0.1445
Schistosoma mansoni na/ca exchanger 0.0201 0.0241 0.0236
Entamoeba histolytica sodium/calcium exchanger protein, putative 0.0201 0.0241 1
Loa Loa (eye worm) hypothetical protein 0.0201 0.0241 0.0235
Leishmania major hypothetical protein, conserved 0.0014 0.0006 0.0085
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0032 0.0028 0.0023
Schistosoma mansoni hypothetical protein 0.0152 0.0179 0.0174
Loa Loa (eye worm) solute carrier family 8 0.7952 1 1
Brugia malayi K+-dependent Na+/Ca+ exchanger related-protein 0.0201 0.0241 0.0603
Echinococcus multilocularis inositol monophosphatase 1 0.0033 0.003 0.0024
Brugia malayi Latrophilin receptor protein 2 0.0014 0.0006 0.0014
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0033 0.003 0.4764
Echinococcus multilocularis sodium:potassium:calcium exchanger 6 0.0201 0.0241 0.0235
Trichomonas vaginalis conserved hypothetical protein 0.0201 0.0241 0.1224

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 6.3 Agonist activity at CB1 receptor ChEMBL. 22421020

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

1 literature reference was collected for this gene.

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