Detailed information for compound 1577956

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.884 | Formula: C21H23ClN4O5
  • H donors: 5 H acceptors: 6 LogP: 2.46 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccccc1C#Cc1c(Cl)nc(nc1N[C@@H]1C[C@@H]([C@H]([C@H]1O)O)CO)N
  • InChi: 1S/C21H23ClN4O5/c1-2-31-20(30)13-6-4-3-5-11(13)7-8-14-18(22)25-21(23)26-19(14)24-15-9-12(10-27)16(28)17(15)29/h3-6,12,15-17,27-29H,2,9-10H2,1H3,(H3,23,24,25,26)/t12-,15-,16-,17+/m1/s1
  • InChiKey: CQUCPGRKRPSAFL-YYQUZTFQSA-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 neuroglian 0.0106 0.0084 0.0106
Echinococcus granulosus serine threonine protein kinase nrc 0.0909 0.5977 0.7571
Trichomonas vaginalis AGC family protein kinase 0.0469 0.2747 0.2715
Echinococcus multilocularis serotonin receptor 0.0179 0.062 0.0915
Echinococcus granulosus twitchin 0.0116 0.0158 0.02
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0469 0.2747 0.2747
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0119 0.0185 0.0234
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0459 0.2673 0.2641
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0909 0.5977 0.8822
Trichomonas vaginalis AGC family protein kinase 0.1458 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0469 0.2747 0.4139
Echinococcus multilocularis Glutaredoxin protein 5 0.0899 0.5903 0.8712
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0909 0.5977 0.8999
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0469 0.2747 0.2747
Trichomonas vaginalis AGC family protein kinase 0.1458 1 1
Toxoplasma gondii AGC kinase 0.1368 0.934 1
Schistosoma mansoni plexin 0.0208 0.0833 0.1256
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0104 0.0071 0.0089
Onchocerca volvulus Tyrosine kinase homolog 0.0321 0.166 1
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0469 0.2747 0.348
Onchocerca volvulus 0.0287 0.1416 0.7046
Loa Loa (eye worm) hypothetical protein 0.0447 0.259 0.259
Echinococcus multilocularis nervana 2 0.0899 0.5903 0.8712
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0119 0.0185 0.0273
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0469 0.2747 0.2747
Echinococcus granulosus NDR protein kinase 0.0469 0.2747 0.348
Loa Loa (eye worm) hypothetical protein 0.0179 0.062 0.062
Echinococcus granulosus plexin a4 0.0246 0.1112 0.1409
Brugia malayi Furin-like cysteine rich region family protein 0.033 0.1733 0.1733
Leishmania major serine/threonine-protein kinase a, putative 0.01 0.0044 0.5
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0469 0.2747 0.348
Loa Loa (eye worm) AGC/PKN protein kinase 0.0469 0.2747 0.2747
Echinococcus multilocularis sodium and chloride dependent glycine 0.0447 0.259 0.3823
Schistosoma mansoni serine/threonine kinase 0.0469 0.2747 0.4139
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0469 0.2747 0.4055
Schistosoma mansoni tyrosine kinase 0.0187 0.068 0.1025
Schistosoma mansoni tyrosine kinase 0.0165 0.052 0.0783
Schistosoma mansoni serine/threonine protein kinase 0.0469 0.2747 0.4139
Echinococcus multilocularis protein kinase c epsilon type 0.0469 0.2747 0.4055
Echinococcus multilocularis plexin a4 0.0246 0.1112 0.1642
Brugia malayi Immunoglobulin I-set domain containing protein 0.0413 0.2337 0.2337
Schistosoma mansoni serine/threonine protein kinase 0.0469 0.2747 0.4139
Brugia malayi p70 ribosomal S6 kinase beta 0.1368 0.934 0.934
Echinococcus granulosus serine:threonine protein kinase N2 0.0469 0.2747 0.348
Schistosoma mansoni serine/threonine protein kinase 0.0469 0.2747 0.4139
Echinococcus granulosus Glutaredoxin protein 5 0.0899 0.5903 0.7477
Schistosoma mansoni tyrosine kinase 0.0165 0.052 0.0783
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0909 0.5977 0.7571
Brugia malayi plexin A 0.0246 0.1112 0.1112
Echinococcus multilocularis nervana 2 0.0899 0.5903 0.8712
Echinococcus granulosus biogenic amine 5HT receptor 0.0179 0.062 0.0785
Schistosoma mansoni cell adhesion molecule 0.0104 0.0071 0.0106
Loa Loa (eye worm) AGC/NDR protein kinase 0.0469 0.2747 0.2747
Echinococcus multilocularis neuroglian 0.0106 0.0084 0.0124
Echinococcus granulosus biogenic amine 5HT receptor 0.0481 0.2839 0.3596
Loa Loa (eye worm) hypothetical protein 0.0179 0.062 0.062
Echinococcus multilocularis roundabout 2 0.0115 0.0155 0.0228
Trichomonas vaginalis AGC family protein kinase 0.1458 1 1
Leishmania major protein kinase, putative 0.01 0.0044 0.5
Schistosoma mansoni serine/threonine-protein kinase 0.0999 0.6637 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0119 0.0185 0.0185
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0413 0.2337 0.2337
Schistosoma mansoni tyrosine kinase 0.0119 0.0185 0.0278
Entamoeba histolytica protein kinase 2, putative 0.0909 0.5977 0.5959
Schistosoma mansoni tyrosine kinase 0.033 0.1733 0.2612
Brugia malayi protein kinase C II. 0.0469 0.2747 0.2747
Echinococcus multilocularis insulin receptor 0.0119 0.0185 0.0273
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0447 0.259 0.259
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0469 0.2747 0.348
Echinococcus granulosus epidermal growth factor receptor 0.0187 0.068 0.0862
Echinococcus granulosus nervana 2 0.0899 0.5903 0.7477
Schistosoma mansoni sodium/chloride dependent transporter 0.0457 0.2664 0.4014
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.01 0.0044 0.5
Giardia lamblia Kinase, AGC PKA 0.0909 0.5977 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0187 0.068 0.0862
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0469 0.2747 0.4055
Echinococcus multilocularis epidermal growth factor receptor 0.033 0.1733 0.2558
Schistosoma mansoni serine/threonine protein kinase 0.0469 0.2747 0.4139
Echinococcus granulosus epidermal growth factor receptor 0.033 0.1733 0.2196
Trypanosoma brucei rac serine-threonine kinase, putative 0.1458 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1018 0.6775 1
Echinococcus multilocularis protein kinase c iota type 0.0469 0.2747 0.4055
Brugia malayi Serotonin receptor 0.0581 0.3568 0.3568
Echinococcus multilocularis sodium and chloride dependent glycine 0.0447 0.259 0.3823
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0469 0.2747 0.4055
Brugia malayi Hr1 repeat family protein 0.0469 0.2747 0.2747
Echinococcus granulosus insulin receptor 0.0119 0.0185 0.0234
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative 0.01 0.0044 0.5
Echinococcus multilocularis serine:threonine protein kinase N2 0.0469 0.2747 0.4055
Trichomonas vaginalis AGC family protein kinase 0.1458 1 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0909 0.5977 1
Echinococcus granulosus roundabout 2 0.0115 0.0155 0.0196
Schistosoma mansoni nephrin 0.0106 0.0084 0.0127
Schistosoma mansoni biogenic amine (5HT) receptor 0.0481 0.2839 0.4277
Schistosoma mansoni tyrosine kinase 0.0165 0.052 0.0783
Loa Loa (eye worm) hypothetical protein 0.0469 0.2747 0.2747
Schistosoma mansoni amine GPCR 0.0231 0.1002 0.151
Trichomonas vaginalis AGC family protein kinase 0.0469 0.2747 0.2715
Schistosoma mansoni sodium/chloride dependent transporter 0.0447 0.259 0.3903
Echinococcus granulosus tm gpcr rhodopsin 0.1018 0.6775 0.8582
Trichomonas vaginalis AGC family protein kinase 0.0559 0.3407 0.3378
Loa Loa (eye worm) AGC/AKT protein kinase 0.1458 1 1
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0899 0.5903 0.7477
Echinococcus granulosus serine/threonine protein kinase 0.0999 0.6637 0.8407
Echinococcus multilocularis serine threonine protein kinase 0.0469 0.2747 0.4055
Echinococcus granulosus nervana 2 0.0899 0.5903 0.7477
Leishmania major protein kinase, putative 0.01 0.0044 0.5
Schistosoma mansoni tyrosine kinase 0.0119 0.0185 0.0278
Entamoeba histolytica PH domain containing protein kinase, putative 0.0999 0.6637 0.6622
Entamoeba histolytica protein kinase, putative 0.1458 1 1
Schistosoma mansoni tyrosine kinase 0.0187 0.068 0.1025
Loa Loa (eye worm) hypothetical protein 0.0115 0.0155 0.0155
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0447 0.259 0.259
Schistosoma mansoni serine/threonine protein kinase 0.0469 0.2747 0.4139
Trichomonas vaginalis AGC family protein kinase 0.1458 1 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0469 0.2747 0.4055
Entamoeba histolytica protein kinase, putative 0.0469 0.2747 0.2715
Echinococcus granulosus protein kinase c iota type 0.0469 0.2747 0.348
Schistosoma mansoni plexin 0.0121 0.0197 0.0297
Loa Loa (eye worm) hypothetical protein 0.0115 0.0155 0.0155
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.1368 0.934 0.934
Loa Loa (eye worm) plexin A 0.0246 0.1112 0.1112
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0909 0.5977 1
Echinococcus granulosus sodium and chloride dependent glycine 0.0447 0.259 0.3281
Brugia malayi Protein kinase domain containing protein 0.0469 0.2747 0.2747
Schistosoma mansoni hypothetical protein 0.0121 0.0197 0.0297
Trichomonas vaginalis AGC family protein kinase 0.0469 0.2747 0.2715
Brugia malayi Protein kinase domain containing protein 0.0469 0.2747 0.2747
Schistosoma mansoni biogenic amine (5HT) receptor 0.0179 0.062 0.0934
Echinococcus multilocularis serine:threonine protein kinase 38 0.0469 0.2747 0.4055
Echinococcus multilocularis serotonin receptor 0.0179 0.062 0.0915
Entamoeba histolytica PH domain containing protein kinase, putative 0.0999 0.6637 0.6622
Trichomonas vaginalis AGC family protein kinase 0.1458 1 1
Trypanosoma cruzi Protein kinase B 0.0999 0.6637 1
Echinococcus multilocularis epidermal growth factor receptor 0.0187 0.068 0.1004
Entamoeba histolytica protein kinase, putative 0.1458 1 1
Echinococcus multilocularis rac serine:threonine kinase 0.0999 0.6637 0.9796
Echinococcus granulosus sodium and chloride dependent glycine 0.0447 0.259 0.3281
Brugia malayi Plexin repeat family protein 0.0208 0.0833 0.0833
Loa Loa (eye worm) hypothetical protein 0.0208 0.0833 0.0833
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.1171 0.7895 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0481 0.2839 0.419
Echinococcus granulosus protein kinase C gamma type 0.0469 0.2747 0.348
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0899 0.5903 0.8712
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0469 0.2747 0.4055
Loa Loa (eye worm) TK/EGFR protein kinase 0.033 0.1733 0.1733
Echinococcus granulosus protein kinase c epsilon type 0.0469 0.2747 0.348
Echinococcus granulosus Protein kinase C brain isozyme 0.0469 0.2747 0.348
Loa Loa (eye worm) hypothetical protein 0.0447 0.259 0.259
Brugia malayi Protein kinase domain containing protein 0.0119 0.0185 0.0185
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0999 0.6637 1
Schistosoma mansoni atypical protein kinase C 0.0469 0.2747 0.4139
Schistosoma mansoni serine/threonine-protein kinase 0.0999 0.6637 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.0197 0.0197
Entamoeba histolytica protein kinase, putative 0.1368 0.934 0.9337
Echinococcus multilocularis 0.0096 0.0014 0.0021
Leishmania major folate/biopterin transporter, putative 0.01 0.0044 0.5
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0469 0.2747 0.2747
Loa Loa (eye worm) hypothetical protein 0.0104 0.0071 0.0071
Trichomonas vaginalis AGC family protein kinase 0.1458 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0469 0.2747 0.4139

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 20 uM Cytotoxicity against human HuH7 cells after 3 days by MTS assay ChEMBL. 22178556

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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