Detailed information for compound 1772005

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.436 | Formula: C22H23N3O4
  • H donors: 3 H acceptors: 3 LogP: 2.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1C[C@@H](O[C@@H]1CNC(c1ccccc1)c1ccccc1)n1ccc(=O)[nH]c1=O
  • InChi: 1S/C22H23N3O4/c26-17-13-20(25-12-11-19(27)24-22(25)28)29-18(17)14-23-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-12,17-18,20-21,23,26H,13-14H2,(H,24,27,28)/t17-,18+,20+/m0/s1
  • InChiKey: JJVBLAPDVHVENR-NLWGTHIKSA-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
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.00435291 0.0505482 0.5
Entamoeba histolytica cyclin, putative 0.00717883 0.12229 0.436027
Trichomonas vaginalis cyclins, putative 0.00717883 0.12229 0.436027
Trichomonas vaginalis CMGC family protein kinase 0.00435536 0.0506106 0.128739
Echinococcus multilocularis Immunoglobulin 0.00562784 0.0829148 0.0661068
Loa Loa (eye worm) TK/EGFR protein kinase 0.0156105 0.336343 0.322397
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.00435291 0.0505482 0.5
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0123608 0.253843 1
Trypanosoma cruzi CYC2-like cyclin, putative 0.00717883 0.12229 1
Entamoeba histolytica hypothetical protein 0.0080079 0.143337 0.526258
Echinococcus granulosus roundabout 2 0.00737218 0.127198 0.11307
Brugia malayi Immunoglobulin I-set domain containing protein 0.0205049 0.460596 0.449261
Echinococcus granulosus fibroblast growth factor receptor 4 0.0403151 0.963513 1
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.00717883 0.12229 1
Leishmania major cyclin 0.00717883 0.12229 1
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0123608 0.253843 1
Trypanosoma cruzi cyclin, putative 0.00717883 0.12229 1
Echinococcus multilocularis cyclin dependent kinase 1 0.00435536 0.0506106 0.0318475
Echinococcus granulosus dUTP pyrophosphatase 0.0123608 0.253843 0.24738
Echinococcus granulosus epidermal growth factor receptor 0.00862399 0.158977 0.146773
Trypanosoma cruzi cyclin, putative 0.00717883 0.12229 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.00435536 0.0506106 0.0306611
Echinococcus multilocularis roundabout 2 0.00737218 0.127198 0.11307
Schistosoma mansoni tyrosine kinase 0.00533623 0.0755115 0.0582555
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.00435291 0.0505482 0.5
Schistosoma mansoni tyrosine kinase 0.0156105 0.336343 0.334872
Schistosoma mansoni cell adhesion molecule 0.00593494 0.090711 0.0743749
Echinococcus granulosus neuroglian 0.00706508 0.119402 0.104802
Trichomonas vaginalis cyclin B, putative 0.00717883 0.12229 0.436027
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0123608 0.253843 1
Echinococcus granulosus cyclin dependent kinase 0.00435536 0.0506106 0.0318475
Loa Loa (eye worm) hypothetical protein 0.00562784 0.0829148 0.0636441
Echinococcus multilocularis cyclin dependent kinase 5 0.00435536 0.0506106 0.0318475
Echinococcus multilocularis epidermal growth factor receptor 0.00862399 0.158977 0.146773
Loa Loa (eye worm) hypothetical protein 0.00737218 0.127198 0.108858
Brugia malayi cyclin-dependent kinase 9 0.00609029 0.0946547 0.0756307
Entamoeba histolytica cell division protein kinase 2, putative 0.00435536 0.0506106 0.128739
Loa Loa (eye worm) hypothetical protein 0.00562784 0.0829148 0.0636441
Trichomonas vaginalis cyclin B, putative 0.00717883 0.12229 0.436027
Trichomonas vaginalis cyclins, putative 0.00717883 0.12229 0.436027
Echinococcus multilocularis Immunoglobulin 0.00562784 0.0829148 0.0661068
Entamoeba histolytica hypothetical protein 0.0123608 0.253843 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.00435536 0.0506106 0.199377
Brugia malayi Protein kinase domain containing protein 0.00533623 0.0755115 0.0560853
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.00435536 0.0506106 0.0306611
Brugia malayi Fibronectin type III domain containing protein 0.00562784 0.0829148 0.0636441
Schistosoma mansoni tyrosine kinase 0.00802704 0.143823 0.130701
Echinococcus granulosus insulin receptor 0.00533623 0.0755115 0.0582555
Loa Loa (eye worm) hypothetical protein 0.00562784 0.0829148 0.0636441
Schistosoma mansoni tyrosine kinase 0.00802704 0.143823 0.130701
Echinococcus multilocularis cyclin dependent kinase 1 0.00435536 0.0506106 0.0318475
Schistosoma mansoni tyrosine kinase 0.00862399 0.158977 0.146773
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.00435536 0.0506106 0.0306611
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0403151 0.963513 1
Entamoeba histolytica protein kinase domain containing protein 0.00609029 0.0946547 0.317557
Loa Loa (eye worm) hypothetical protein 0.00593494 0.090711 0.0716042
Schistosoma mansoni tyrosine kinase 0.00862399 0.158977 0.146773
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0403151 0.963513 1
Giardia lamblia Kinase, CMGC CDK 0.00435536 0.0506106 0.295255
Echinococcus multilocularis cyclin dependent kinase 9 0.00720515 0.122958 0.108573
Brugia malayi dUTP diphosphatase 0.0123608 0.253843 0.238164
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0123608 0.253843 1
Schistosoma mansoni serine/threonine protein kinase 0.00435536 0.0506106 0.0318475
Trypanosoma cruzi cyclin 6, putative 0.00717883 0.12229 1
Echinococcus granulosus defective proboscis extension response 0.00562784 0.0829148 0.0661068
Trichomonas vaginalis cyclins, putative 0.00717883 0.12229 0.436027
Entamoeba histolytica hypothetical protein 0.0123608 0.253843 1
Trichomonas vaginalis CMGC family protein kinase 0.00435536 0.0506106 0.128739
Echinococcus granulosus cyclin dependent kinase 9 0.00609029 0.0946547 0.0785573
Echinococcus multilocularis neuroglian 0.00706508 0.119402 0.104802
Trichomonas vaginalis cyclin B, putative 0.00717883 0.12229 0.436027
Echinococcus multilocularis basement membrane specific heparan sulfate 0.00562784 0.0829148 0.0661068
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0123608 0.253843 1
Loa Loa (eye worm) TK/INSR protein kinase 0.00533623 0.0755115 0.0560853
Onchocerca volvulus 0.013973 0.294772 0.769584
Entamoeba histolytica hypothetical protein 0.00435291 0.0505482 0.128471
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0123608 0.253843 1
Loa Loa (eye worm) hypothetical protein 0.00737218 0.127198 0.108858
Brugia malayi Cyclin, N-terminal domain containing protein 0.00717883 0.12229 0.103846
Echinococcus granulosus cyclin dependent kinase 1 0.00435536 0.0506106 0.0318475
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0123608 0.253843 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.00533623 0.0755115 0.0582555
Brugia malayi Cyclin, N-terminal domain containing protein 0.00717883 0.12229 0.103846
Loa Loa (eye worm) hypothetical protein 0.00562784 0.0829148 0.0636441
Schistosoma mansoni cyclin B 0.00717883 0.12229 0.107864
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0123608 0.253843 1
Onchocerca volvulus Tyrosine kinase homolog 0.0160072 0.346414 1
Loa Loa (eye worm) dUTP diphosphatase 0.0123608 0.253843 0.238164
Loa Loa (eye worm) hypothetical protein 0.00717883 0.12229 0.103846
Trypanosoma brucei mitotic cyclin 6 0.00717883 0.12229 1
Brugia malayi Protein kinase domain containing protein 0.00435536 0.0506106 0.0306611
Loa Loa (eye worm) hypothetical protein 0.00400637 0.0417507 0.021615
Echinococcus multilocularis insulin receptor 0.00533623 0.0755115 0.0582555
Schistosoma mansoni nephrin 0.00706508 0.119402 0.104802
Echinococcus granulosus cyclin B 0.00717883 0.12229 0.107864
Entamoeba histolytica cell division protein kinase 2, putative 0.00547023 0.0789135 0.250074
Loa Loa (eye worm) hypothetical protein 0.00717883 0.12229 0.103846
Echinococcus multilocularis dUTP pyrophosphatase 0.0123608 0.253843 0.24738
Echinococcus granulosus twitchin 0.0071421 0.121357 0.106876
Trichomonas vaginalis CMGC family protein kinase 0.00435536 0.0506106 0.128739
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0123608 0.253843 1
Brugia malayi hypothetical protein 0.00562784 0.0829148 0.0636441
Schistosoma mansoni tyrosine kinase 0.00533623 0.0755115 0.0582555
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0403151 0.963513 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.00533623 0.0755115 0.0582555
Entamoeba histolytica hypothetical protein 0.0080079 0.143337 0.526258
Giardia lamblia Kinase, CMGC CDK 0.00435536 0.0506106 0.295255
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.00609029 0.0946547 0.0756307
Echinococcus granulosus cyclin dependent kinase 9 0.00720515 0.122958 0.108573
Echinococcus multilocularis epidermal growth factor receptor 0.0156105 0.336343 0.334872
Schistosoma mansoni serine/threonine protein kinase 0.00609029 0.0946547 0.0785573
Trichomonas vaginalis cyclin B, putative 0.00717883 0.12229 0.436027
Echinococcus multilocularis cyclin dependent kinase 0.00435536 0.0506106 0.0318475
Brugia malayi Furin-like cysteine rich region family protein 0.0156105 0.336343 0.322397
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0205049 0.460596 0.449261
Schistosoma mansoni kinase 0.00609029 0.0946547 0.0785573
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.00862399 0.158977 0.146773
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0123608 0.253843 0.24738
Schistosoma mansoni vesicular amine transporter 0.00562784 0.0829148 0.0661068
Entamoeba histolytica deoxycytidine triphosphate deaminase, putative 0.00435291 0.0505482 0.128471
Giardia lamblia G2/mitotic-specific cyclin B 0.00717883 0.12229 1
Echinococcus granulosus cyclin dependent kinase 5 0.00435536 0.0506106 0.0318475
Brugia malayi Immunoglobulin I-set domain containing protein 0.0417523 1 1
Trichomonas vaginalis cyclins, putative 0.00481704 0.0623312 0.178985
Loa Loa (eye worm) hypothetical protein 0.00562784 0.0829148 0.0636441
Loa Loa (eye worm) hypothetical protein 0.00562784 0.0829148 0.0636441
Echinococcus multilocularis cyclin B 0.00717883 0.12229 0.107864
Schistosoma mansoni tyrosine kinase 0.0403151 0.963513 1
Echinococcus multilocularis 0.00467352 0.0586874 0.0404132
Schistosoma mansoni serine/threonine protein kinase 0.00435536 0.0506106 0.0318475
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.00435536 0.0506106 0.0318475
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0123608 0.253843 1
Echinococcus multilocularis cyclin dependent kinase 9 0.00609029 0.0946547 0.0785573
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.00435291 0.0505482 0.5
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.00593494 0.090711 0.0743749
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.00562784 0.0829148 0.0661068
Trichomonas vaginalis cyclins, putative 0.00717883 0.12229 0.436027
Loa Loa (eye worm) TK protein kinase 0.0417523 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.00562784 0.0829148 0.0636441
Echinococcus granulosus Immunoglobulin 0.00562784 0.0829148 0.0661068
Plasmodium falciparum protein kinase 5 0.00435536 0.0506106 0.128739
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0123608 0.253843 1
Brugia malayi cell division control protein 2 homolog 0.00435536 0.0506106 0.0306611
Trichomonas vaginalis cyclin A, putative 0.00717883 0.12229 0.436027
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, putative 0.00435291 0.0505482 0.128471
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0123608 0.253843 1
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0123608 0.253843 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0156105 0.336343 0.334872
Schistosoma mansoni Neurotrimin precursor (hNT) 0.00562784 0.0829148 0.0661068
Schistosoma mansoni tyrosine kinase 0.00802704 0.143823 0.130701
Loa Loa (eye worm) hypothetical protein 0.00427835 0.0486554 0.0286648

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 12 uM Antiparasitic activity against chloroquine/pyrimethamine-resistant Plasmodium falciparum K1 infected in erythrocytes assessed as parasite growth inhibition after 48 hrs by [3H]-hypoxanthine incorporation assay ChEMBL. 23916149
Ki (binding) > 100 uM Inhibition of recombinant human dUTPase expressed in Escherichia coli BL21 (DE3) using dUTP as substrate by spectrophotometric analysis ChEMBL. 23916149

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 23916149

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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