Detailed information for compound 1710092

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.552 | Formula: C27H30N4O3
  • H donors: 1 H acceptors: 2 LogP: 5.26 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CNC(=O)c1ccc2n(c1)c(N(Cc1ccc(cc1)OC)C)c(n2)CC
  • InChi: 1S/C27H30N4O3/c1-5-24-27(30(2)17-20-8-13-23(34-4)14-9-20)31-18-21(10-15-25(31)29-24)26(32)28-16-19-6-11-22(33-3)12-7-19/h6-15,18H,5,16-17H2,1-4H3,(H,28,32)
  • InChiKey: CXRLVWVFRALLFQ-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
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0129 0.0006
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0124 0.0124
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.071 0.0594
Entamoeba histolytica CAAX prenyl protease family 0.0102 0.2717 1
Echinococcus granulosus geminin 0.0189 0.6118 1
Trichomonas vaginalis glucosylceramidase, putative 0.0189 0.6118 0.607
Brugia malayi beta-lactamase 0.0036 0.0124 0.0124
Onchocerca volvulus Glucosylceramidase homolog 0.0189 0.6118 1
Loa Loa (eye worm) glutaminase 2 0.0274 0.9432 0.9432
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0124 0.0131
Trypanosoma brucei PAB1-binding protein , putative 0.0053 0.0803 0.2621
Trypanosoma brucei CAAX amino terminal protease, putative 0.0102 0.2717 1
Trichomonas vaginalis glucosylceramidase, putative 0.0189 0.6118 0.607
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.071 0.2261
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.071 0.0594
Schistosoma mansoni hypothetical protein 0.0189 0.6118 0.6487
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4354 0.4354
Trichomonas vaginalis glucosylceramidase, putative 0.0288 1 1
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0102 0.2717 0.2626
Schistosoma mansoni tar DNA-binding protein 0.0071 0.148 0.157
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.071 0.0594
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0163 0.5101 0.5101
Schistosoma mansoni tar DNA-binding protein 0.0071 0.148 0.157
Trypanosoma brucei protein kinase, putative 0.0051 0.071 0.2261
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0102 0.2717 1
Trichomonas vaginalis glucosylceramidase, putative 0.0288 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.4354 0.4354
Brugia malayi MAP kinase sur-1 0.0051 0.071 0.071
Trichomonas vaginalis glucosylceramidase, putative 0.0199 0.6517 0.6473
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0129 0.0006
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0129 0.0006
Trichomonas vaginalis glutaminase, putative 0.0274 0.9432 0.9425
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0051 0.071 0.2261
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0441 0.053
Brugia malayi hypothetical protein 0.0035 0.0062 0.0062
Trichomonas vaginalis glucosylceramidase, putative 0.0288 1 1
Loa Loa (eye worm) glutaminase 0.0274 0.9432 0.9432
Trichomonas vaginalis glucosylceramidase, putative 0.0288 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.148 0.148
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4354 0.4354
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0051 0.071 0.2261
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0124 0.5
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0129 0.001
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0803 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.0961 0.09
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0129 0.0022
Echinococcus multilocularis mitogen activated protein kinase 3 0.0051 0.071 0.0978
Leishmania major hypothetical protein, conserved 0.0053 0.0803 0.2621
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0102 0.2717 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.5101 0.8303
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0441 0.0441
Brugia malayi hypothetical protein 0.0053 0.0803 0.0803
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0441 0.0468
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0057 0.0961 0.3231
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0102 0.2717 0.288
Trichomonas vaginalis glucosylceramidase, putative 0.0189 0.6118 0.607
Trichomonas vaginalis glucosylceramidase, putative 0.0189 0.6118 0.607
Echinococcus multilocularis CAAX prenyl protease 2 0.0102 0.2717 0.4326
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0124
Echinococcus multilocularis tar DNA binding protein 0.0071 0.148 0.2263
Trichomonas vaginalis glucosylceramidase, putative 0.0288 1 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.2717 0.2717
Trichomonas vaginalis glucosylceramidase, putative 0.0189 0.6118 0.607
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.0961 0.0961
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0129 0.0006
Trichomonas vaginalis glucosylceramidase, putative 0.0189 0.6118 0.607
Brugia malayi CAAX amino terminal protease family protein 0.0102 0.2717 0.2717
Brugia malayi TAR-binding protein 0.0071 0.148 0.148
Brugia malayi RNA binding protein 0.0071 0.148 0.148
Schistosoma mansoni tar DNA-binding protein 0.0071 0.148 0.157
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.148 0.148
Mycobacterium leprae Probable lipase LipE 0.0036 0.0124 0.5
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0057 0.0961 0.1101
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0129 0.0006
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0129 0.0086
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0129 0.0006
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0288 1 1
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0102 0.2717 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.0961 0.1398
Echinococcus granulosus tar DNA binding protein 0.0071 0.148 0.2263
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0803 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.5101 0.8303
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0124
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0596 0.0596
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0129 0.0022
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0129 0.0006
Onchocerca volvulus 0.0094 0.2407 0.3809
Echinococcus granulosus mitogen activated protein kinase 3 0.0051 0.071 0.0978
Trichomonas vaginalis glucosylceramidase, putative 0.0189 0.6118 0.607
Trichomonas vaginalis glucosylceramidase, putative 0.0288 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0.071 0.8626
Loa Loa (eye worm) hypothetical protein 0.0053 0.0803 0.0803
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.071 0.0594
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0129 0.0022
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0051 0.071 0.071
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0124
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.0961 0.1398
Echinococcus granulosus CAAX prenyl protease 2 0.0102 0.2717 0.4326
Loa Loa (eye worm) beta-lactamase 0.0036 0.0124 0.0124
Loa Loa (eye worm) hypothetical protein 0.0048 0.0596 0.0596
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.0803 0.2621
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.0961 0.09
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0129 0.001
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0129 0.0006
Schistosoma mansoni alpha-glucosidase 0.0141 0.4211 0.4465
Echinococcus multilocularis mitogen activated protein kinase 0.0051 0.071 0.0978
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0596 0.0596
Brugia malayi Glycosyl hydrolases family 31 protein 0.0163 0.5101 0.5101
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0129 0.0129
Trichomonas vaginalis glucosylceramidase, putative 0.0199 0.6517 0.6473
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0102 0.2717 0.288
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0441 0.0468
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0057 0.0961 0.1019
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0129 0.0006
Loa Loa (eye worm) TAR-binding protein 0.0071 0.148 0.148
Schistosoma mansoni tar DNA-binding protein 0.0071 0.148 0.157
Plasmodium vivax ataxin-2 like protein, putative 0.0053 0.0803 1
Mycobacterium ulcerans glutaminase 0.0274 0.9432 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.071 0.2261
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0051 0.071 0.2261
Schistosoma mansoni hypothetical protein 0.0189 0.6118 0.6487
Echinococcus granulosus mitogen activated protein kinase 0.0051 0.071 0.0978
Mycobacterium tuberculosis Possible penicillin-binding protein 0.023 0.7733 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0.071 0.2261
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0124 0.0131
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0441 0.053
Echinococcus granulosus lysosomal alpha glucosidase 0.0163 0.5101 0.8303
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0124
Loa Loa (eye worm) RNA binding protein 0.0071 0.148 0.148
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0054 0.081 0.081
Brugia malayi beta-lactamase family protein 0.0036 0.0124 0.0124
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0441 0.0441
Schistosoma mansoni tar DNA-binding protein 0.0071 0.148 0.157
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0051 0.071 0.2261
Toxoplasma gondii LsmAD domain-containing protein 0.0053 0.0803 1
Echinococcus multilocularis geminin 0.0189 0.6118 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0124
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0124
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0441 0.053
Schistosoma mansoni alpha-glucosidase 0.0141 0.4211 0.4465
Brugia malayi beta-lactamase family protein 0.0036 0.0124 0.0124
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0596 0.0596
Schistosoma mansoni alpha glucosidase 0.0036 0.0129 0.0137
Schistosoma mansoni glutaminase 0.0274 0.9432 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0124 0.0124
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0441 0.0468
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.071 0.0753
Giardia lamblia Hypothetical protein 0.0102 0.2717 1
Brugia malayi glutaminase DH11.1 0.0274 0.9432 0.9432
Trypanosoma brucei glucosidase, putative 0.0036 0.0129 0.0022
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0441 0.053
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.0803 0.2621

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference

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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