Detailed information for compound 1036528

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 583.697 | Formula: C37H34FN5O
  • H donors: 0 H acceptors: 3 LogP: 8.24 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(c(c1)C(N1CCCCC1)C)Oc1nc2ccc(cc2cc1Cc1ccccc1)n1nnc(c1)c1ccccc1
  • InChi: 1S/C37H34FN5O/c1-26(42-19-9-4-10-20-42)33-24-31(38)15-18-36(33)44-37-30(21-27-11-5-2-6-12-27)22-29-23-32(16-17-34(29)39-37)43-25-35(40-41-43)28-13-7-3-8-14-28/h2-3,5-8,11-18,22-26H,4,9-10,19-21H2,1H3
  • InChiKey: GMZLHUGSWYRRLH-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
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0156 0.402 0.372
Echinococcus multilocularis caspase 3 0.0079 0.1381 0.4761
Schistosoma mansoni caspase-3 (C14 family) 0.0108 0.2379 0.504
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0478 0.1013
Echinococcus multilocularis jumonji domain containing protein 0.0044 0.0173 0.0595
Brugia malayi serine/threonine-protein kinase plk-2 0.0053 0.0478 0.2137
Echinococcus granulosus caspase 0.0108 0.2379 0.82
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0053 0.0478 0.1648
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0329 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.0478 0.5
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0156 0.402 0.3871
Toxoplasma gondii hypothetical protein 0.0053 0.0479 0.5
Echinococcus granulosus caspase 3 0.0079 0.1381 0.4761
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0329 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0053 0.0478 0.024
Brugia malayi jmjC domain containing protein 0.0104 0.2237 1
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.0123 0.2901 1
Giardia lamblia Kinase, PLK 0.0053 0.0478 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0522 0.1006
Schistosoma mansoni kinase 0.0176 0.472 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0522 0.1006
Loa Loa (eye worm) hypothetical protein 0.0054 0.0526 0.112
Mycobacterium tuberculosis Conserved hypothetical protein 0.0173 0.4627 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0053 0.0478 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0329 1 1
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0108 0.2379 0.82
Schistosoma mansoni jumonji domain containing protein 0.0083 0.1499 0.3176
Echinococcus granulosus jumonji domain containing protein 0.0044 0.0173 0.0595
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0156 0.402 0.3871
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.0478 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0104 0.2237 0.7711
Trypanosoma brucei polo-like protein kinase 0.0053 0.0478 0.024
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.0123 0.2901 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0062 0.0777 0.692
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.0478 0.5
Brugia malayi Cytochrome P450 family protein 0.0062 0.0777 0.3475
Entamoeba histolytica serine/threonine protein kinase, putative 0.0053 0.0478 1
Mycobacterium ulcerans hypothetical protein 0.0173 0.4627 0.5
Echinococcus multilocularis caspase 0.0108 0.2379 0.82
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.0478 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.0478 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0108 0.2379 0.504
Loa Loa (eye worm) jmjC domain-containing protein 0.0066 0.091 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0108 0.2379 0.82
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0104 0.2237 0.7711
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0056 0.0593 0.0358
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0522 0.2331
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0053 0.0478 0.1648
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.0478 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0053 0.0478 0.024
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0522 0.2331
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.0478 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 81 % Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 at 6.25 ug/mL by BACTEC 460 radiometric assay ChEMBL. 19457676

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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