Detailed information for compound 1520268

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.481 | Formula: C22H26N6O2
  • H donors: 0 H acceptors: 4 LogP: 1.59 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)c(cc(n2)C)n1nnc(c1)CN1CCN(CC1)C(=O)C1CC1
  • InChi: 1S/C22H26N6O2/c1-15-11-21(19-12-18(30-2)5-6-20(19)23-15)28-14-17(24-25-28)13-26-7-9-27(10-8-26)22(29)16-3-4-16/h5-6,11-12,14,16H,3-4,7-10,13H2,1-2H3
  • InChiKey: FVMFOUNBVAYCAJ-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
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0185 0.1007
Schistosoma mansoni chromobox protein 0.0072 0.1914 0.0485
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.1842 0.3069
Schistosoma mansoni poly [ADP-ribose] polymerase 0.02 0.9669 1
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.1842 0.3069
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.1519 0.1571
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0115 0.4547 0.7759
Brugia malayi TAZ zinc finger family protein 0.0091 0.3088 0.3194
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.1842 0.3069
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0066 0.1576 0.007
Onchocerca volvulus Tankyrase homolog 0.0071 0.1842 1
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0139 0.6002 0.5
Brugia malayi Tnks protein 0.0071 0.1842 0.1905
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0139 0.6002 1
Echinococcus granulosus poly adp ribose polymerase 2 0.0137 0.586 0.5984
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0139 0.6002 1
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.1842 0.3069
Echinococcus granulosus CREB binding protein 0.0091 0.3088 0.3061
Schistosoma mansoni tankyrase 0.0071 0.1842 0.0397
Brugia malayi WGR domain containing protein 0.02 0.9669 1
Echinococcus granulosus geminin 0.0175 0.8153 0.8401
Echinococcus multilocularis chromobox protein 1 0.0072 0.1914 0.0485
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.02 0.9669 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0139 0.6002 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0675 0.1152
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0139 0.6002 1
Loa Loa (eye worm) CBP-B 0.0091 0.3088 0.527
Brugia malayi TAR-binding protein 0.0065 0.1519 0.1571
Echinococcus granulosus tankyrase 0.0071 0.1842 0.1748
Echinococcus multilocularis poly (ADP ribose) polymerase 0.0092 0.3155 0.2008
Echinococcus granulosus CREB binding protein 0.0091 0.3088 0.3061
Brugia malayi WGR domain containing protein 0.0137 0.586 0.606
Loa Loa (eye worm) hypothetical protein 0.0106 0.3993 0.6815
Schistosoma mansoni hypothetical protein 0.0175 0.8153 0.8139
Plasmodium falciparum lysophospholipase, putative 0.0139 0.6002 0.5
Echinococcus granulosus poly ADP ribose polymerase 1 0.02 0.9669 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0139 0.6002 1
Loa Loa (eye worm) heterochromatin protein 1 0.0072 0.1914 0.3267
Echinococcus granulosus tar DNA binding protein 0.0065 0.1519 0.1407
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0185 0.0309
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0139 0.6002 0.5314
Plasmodium falciparum lysophospholipase, putative 0.0139 0.6002 0.5
Brugia malayi RNA binding protein 0.0065 0.1519 0.1571
Brugia malayi Heterochromatin protein 1 0.0072 0.1914 0.198
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0139 0.6002 1
Plasmodium falciparum lysophospholipase, putative 0.0139 0.6002 0.5
Mycobacterium ulcerans lysophospholipase 0.0139 0.6002 0.5
Echinococcus multilocularis chromobox protein 1 0.0072 0.1914 0.0485
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.1842 0.3069
Trichomonas vaginalis conserved hypothetical protein 0.0139 0.6002 1
Loa Loa (eye worm) RNA binding protein 0.0065 0.1519 0.2592
Leishmania major monoglyceride lipase, putative 0.0139 0.6002 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0139 0.6002 1
Schistosoma mansoni hypothetical protein 0.0175 0.8153 0.8139
Trichomonas vaginalis chromobox protein, putative 0.0072 0.1914 0.319
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0675 0.0698
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0139 0.6002 0.5314
Loa Loa (eye worm) hypothetical protein 0.0137 0.586 1
Loa Loa (eye worm) tnks protein 0.0071 0.1842 0.3144
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.02 0.9669 1
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.1842 0.3069
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.1842 0.3069
Echinococcus granulosus chromobox protein 1 0.0072 0.1914 0.1824
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0675 0.0698
Schistosoma mansoni chromobox protein 0.0072 0.1914 0.0485
Echinococcus multilocularis tankyrase 0.0071 0.1842 0.0397
Schistosoma mansoni CREB-binding protein 2 0.0091 0.3088 0.1925
Trichomonas vaginalis chromobox protein, putative 0.0072 0.1914 0.319
Mycobacterium ulcerans hypothetical protein 0.0139 0.6002 0.5
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0137 0.586 0.5326
Echinococcus granulosus chromobox protein 1 0.0072 0.1914 0.1824
Echinococcus multilocularis geminin 0.0175 0.8153 0.8139
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0091 0.3088 0.1925
Loa Loa (eye worm) TAR-binding protein 0.0065 0.1519 0.2592
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.1842 0.3069
Trichomonas vaginalis conserved hypothetical protein 0.0139 0.6002 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0137 0.586 0.5326
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.1519 0.2592
Loa Loa (eye worm) hypothetical protein 0.0051 0.0675 0.1152
Echinococcus multilocularis CREB binding protein 0.0091 0.3088 0.1925
Mycobacterium tuberculosis Possible lysophospholipase 0.0139 0.6002 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0139 0.6002 1
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0185 0.0309
Trypanosoma brucei monoglyceride lipase, putative 0.0139 0.6002 1
Plasmodium falciparum esterase, putative 0.0139 0.6002 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0071 0.1842 0.3069
Plasmodium vivax PST-A protein 0.0139 0.6002 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 90 % Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 assessed as inhibition of bacterial growth at 1 to 100 ug/ml after 7 days by resazurin method ChEMBL. 21489660
MIC (functional) = 0.4 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 18 to 24 hrs by serial plate dilution method ChEMBL. 21489660
MIC (functional) = 5 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 7 days by resazurin method ChEMBL. 21489660

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.

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