Detailed information for compound 429761

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 617.671 | Formula: C32H36FN7O5
  • H donors: 2 H acceptors: 3 LogP: 2.9 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNCC(=O)N1CCN(CC1)n1c(nc2c(c1=O)cccc2)C(N(c1ccc(cc1OC)OC)C(=O)Nc1ccc(cc1)F)C
  • InChi: 1S/C32H36FN7O5/c1-21(39(27-14-13-24(44-3)19-28(27)45-4)32(43)35-23-11-9-22(33)10-12-23)30-36-26-8-6-5-7-25(26)31(42)40(30)38-17-15-37(16-18-38)29(41)20-34-2/h5-14,19,21,34H,15-18,20H2,1-4H3,(H,35,43)
  • InChiKey: ODEKPPNWYDCOPE-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
Brugia malayi hypothetical protein 0.0004 0.0363 0.0363
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0017 0.2926 0.2926
Loa Loa (eye worm) cyclin fold protein 1 variant b 0.0004 0.0363 0.0363
Echinococcus multilocularis G1:S specific cyclin D1 0.0004 0.0363 0.0363
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0017 0.2926 1
Echinococcus multilocularis cyclin b3 0.0017 0.2926 0.2926
Entamoeba histolytica cyclin, putative 0.0017 0.2926 0.2659
Echinococcus granulosus cyclin A3 4 0.0004 0.0363 0.0363
Trichomonas vaginalis cyclin B, putative 0.0017 0.2926 0.2659
Echinococcus granulosus cyclin B3 1 0.0017 0.2926 0.2926
Echinococcus multilocularis cyclins 0.0017 0.2926 0.2926
Schistosoma mansoni cyclins 0.0017 0.2926 1
Trypanosoma cruzi cyclin, putative 0.0017 0.2926 1
Echinococcus granulosus cyclin B 0.0017 0.2926 0.2926
Onchocerca volvulus 0.0004 0.0363 0.124
Loa Loa (eye worm) hypothetical protein 0.0017 0.2926 0.2926
Trichomonas vaginalis cyclin B3, putative 0.0017 0.2926 0.2659
Onchocerca volvulus Cyclin L homolog 0.0004 0.0363 0.124
Entamoeba histolytica Ras family GTPase 0.0054 1 1
Entamoeba histolytica cyclin, putative 0.0017 0.2926 0.2659
Echinococcus multilocularis cyclins 0.0017 0.2926 0.2926
Echinococcus multilocularis cyclin G2 0.0004 0.0363 0.0363
Echinococcus multilocularis cyclin G2 0.0004 0.0363 0.0363
Onchocerca volvulus 0.0017 0.2926 1
Echinococcus granulosus cyclin k 0.0004 0.0363 0.0363
Loa Loa (eye worm) cyclin C 0.0004 0.0363 0.0363
Echinococcus granulosus cyclins 0.0017 0.2926 0.2926
Schistosoma mansoni Cyclin fold protein 0.0004 0.0363 0.124
Trichomonas vaginalis cyclins, putative 0.0017 0.2926 0.2659
Echinococcus granulosus cyclin y 0.0004 0.0363 0.0363
Echinococcus multilocularis cyclins 0.0017 0.2926 0.2926
Trichomonas vaginalis conserved hypothetical protein 0.0017 0.2926 0.2659
Trichomonas vaginalis rheb, putative 0.0054 1 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.2926 0.2926
Trichomonas vaginalis rap1 and, putative 0.0054 1 1
Echinococcus multilocularis ras gtpase 0.0054 1 1
Echinococcus granulosus cyclin b3 0.0017 0.2926 0.2926
Echinococcus granulosus cyclin 0.0004 0.0363 0.0363
Echinococcus granulosus ras gtpase 0.0054 1 1
Echinococcus granulosus cdk5 and abl1 enzyme substrate 1 0.0004 0.0363 0.0363
Echinococcus granulosus cyclins 0.0004 0.0363 0.0363
Onchocerca volvulus Cyclin L homolog 0.0004 0.0363 0.124
Loa Loa (eye worm) hypothetical protein 0.0004 0.0363 0.0363
Echinococcus granulosus G1:S specific cyclin D1 0.0004 0.0363 0.0363
Brugia malayi Cyclin, N-terminal domain containing protein 0.0004 0.0363 0.0363
Echinococcus multilocularis cyclins 0.0017 0.2926 0.2926
Brugia malayi Cyclin, N-terminal domain containing protein 0.0004 0.0363 0.0363
Trichomonas vaginalis cyclin B, putative 0.0017 0.2926 0.2659
Echinococcus granulosus cyclins 0.0017 0.2926 0.2926
Schistosoma mansoni cyclin l 0.0004 0.0363 0.124
Schistosoma mansoni cyclin G2 0.0004 0.0363 0.124
Echinococcus granulosus cyclins 0.0017 0.2926 0.2926
Schistosoma mansoni hypothetical protein 0.0004 0.0363 0.124
Brugia malayi hypothetical protein 0.0004 0.0363 0.0363
Leishmania major cyclin 0.0017 0.2926 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0004 0.0363 0.0363
Echinococcus granulosus cyclins 0.0017 0.2926 0.2926
Schistosoma mansoni hypothetical protein 0.0004 0.0363 0.124
Echinococcus granulosus Cyclin L1 0.0004 0.0363 0.0363
Echinococcus multilocularis cyclins 0.0017 0.2926 0.2926
Echinococcus multilocularis cyclins 0.0017 0.2926 0.2926
Brugia malayi cyclin fold protein 1 variant b 0.0004 0.0363 0.0363
Giardia lamblia G2/mitotic-specific cyclin B 0.0017 0.2926 1
Trichomonas vaginalis cyclin D, putative 0.0017 0.2926 0.2659
Echinococcus granulosus cyclin t1 0.0004 0.0363 0.0363
Echinococcus multilocularis cdk5 and abl1 enzyme substrate 1 0.0004 0.0363 0.0363
Entamoeba histolytica Ras family GTPase 0.0054 1 1
Trichomonas vaginalis cyclins, putative 0.0017 0.2926 0.2659
Loa Loa (eye worm) cyclin domain-containing protein 0.0004 0.0363 0.0363
Brugia malayi Cyclin, N-terminal domain containing protein 0.0004 0.0363 0.0363
Loa Loa (eye worm) CYL-1 protein 0.0004 0.0363 0.0363
Trichomonas vaginalis dexras1, putative 0.0054 1 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0017 0.2926 0.2926
Loa Loa (eye worm) cyclin domain-containing protein 0.0004 0.0363 0.0363
Trichomonas vaginalis GTP-binding protein rit, putative 0.0054 1 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0017 0.2926 0.2926
Trichomonas vaginalis cyclins, putative 0.0017 0.2926 0.2659
Loa Loa (eye worm) hypothetical protein 0.0054 1 1
Entamoeba histolytica cyclin family protein 0.0017 0.2926 0.2659
Trichomonas vaginalis cyclins, putative 0.0017 0.2926 0.2659
Brugia malayi Cyclin, N-terminal domain containing protein 0.0017 0.2926 0.2926
Trichomonas vaginalis cyclin B, putative 0.0017 0.2926 0.2659
Trichomonas vaginalis cyclins, putative 0.0017 0.2926 0.2659
Entamoeba histolytica ras-1, putative 0.0054 1 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0004 0.0363 0.0363
Brugia malayi Cyclin, N-terminal domain containing protein 0.0017 0.2926 0.2926
Trypanosoma brucei mitotic cyclin 6 0.0017 0.2926 1
Echinococcus granulosus oligomeric golgi complex subunit 3 0.0004 0.0363 0.0363
Brugia malayi Cyclin, N-terminal domain containing protein 0.0004 0.0363 0.0363
Echinococcus multilocularis cyclin A3 4 0.0004 0.0363 0.0363
Echinococcus multilocularis cyclin k 0.0004 0.0363 0.0363
Echinococcus multilocularis cyclins 0.0017 0.2926 0.2926
Giardia lamblia Cyclin A 0.0017 0.2926 1
Echinococcus multilocularis cyclin y 0.0004 0.0363 0.0363
Echinococcus multilocularis cyclin t1 0.0004 0.0363 0.0363
Brugia malayi Cyclin, N-terminal domain containing protein 0.0004 0.0363 0.0363
Loa Loa (eye worm) Ras protein let-60 0.0054 1 1
Echinococcus multilocularis Cyclin L1 0.0004 0.0363 0.0363
Echinococcus granulosus cyclin G2 0.0004 0.0363 0.0363
Echinococcus granulosus cyclins 0.0017 0.2926 0.2926
Schistosoma mansoni cyclin B 0.0017 0.2926 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0004 0.0363 0.0363
Trichomonas vaginalis cyclin A, putative 0.0017 0.2926 0.2659
Trypanosoma cruzi cyclin, putative 0.0017 0.2926 1
Trypanosoma cruzi cyclin 6, putative 0.0017 0.2926 1
Plasmodium vivax cyclin 4, putative 0.0004 0.0363 0.5
Toxoplasma gondii hypothetical protein 0.0013 0.211 1
Schistosoma mansoni cyclin B3 0.0017 0.2926 1
Onchocerca volvulus Protein CNPPD1 homolog 0.0004 0.0363 0.124
Trichomonas vaginalis cyclin B, putative 0.0017 0.2926 0.2659
Trichomonas vaginalis ras-dva small GTPase, putative 0.0054 1 1
Trypanosoma cruzi CYC2-like cyclin, putative 0.0017 0.2926 1
Echinococcus granulosus cyclin G2 0.0004 0.0363 0.0363
Trichomonas vaginalis ral, putative 0.0054 1 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0004 0.0363 0.0363
Echinococcus multilocularis cyclin B3 1 0.0017 0.2926 0.2926
Schistosoma mansoni cyclin G 0.0004 0.0363 0.124
Schistosoma mansoni cyclin d 0.0004 0.0363 0.124
Echinococcus multilocularis cyclin 0.0004 0.0363 0.0363
Brugia malayi Ras-related protein R-Ras2 0.0054 1 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0004 0.0363 0.0363
Echinococcus multilocularis oligomeric golgi complex subunit 3 0.0004 0.0363 0.0363
Trichomonas vaginalis cyclin B, putative 0.0017 0.2926 0.2659
Plasmodium vivax cyclin dependent kinase binding protein, putative 0.0004 0.0363 0.5
Giardia lamblia Hypothetical protein 0.0017 0.2926 1
Echinococcus granulosus cyclin y 0.0004 0.0363 0.0363
Trichomonas vaginalis cyclin D, putative 0.0017 0.2926 0.2659
Plasmodium falciparum cyclin 0.0017 0.2926 1
Echinococcus multilocularis cyclin B 0.0017 0.2926 0.2926
Plasmodium vivax cyclin homologue, putative 0.0004 0.0363 0.5
Entamoeba histolytica cyclin family protein 0.0017 0.2926 0.2659
Brugia malayi Cyclin C 0.0004 0.0363 0.0363
Schistosoma mansoni g1/s-specific cyclin C 0.0004 0.0363 0.124
Brugia malayi Cyclin, N-terminal domain containing protein 0.0017 0.2926 0.2926
Echinococcus multilocularis cyclin y 0.0004 0.0363 0.0363
Loa Loa (eye worm) hypothetical protein 0.0004 0.0363 0.0363
Plasmodium vivax hypothetical protein, conserved 0.0004 0.0363 0.5
Brugia malayi Cyclin, N-terminal domain containing protein 0.0004 0.0363 0.0363
Schistosoma mansoni proteasome subunit alpha 1 (T01 family) 0.0004 0.0363 0.124
Schistosoma mansoni cyclin k 0.0004 0.0363 0.124

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 4 ug ml-1 In vitro potentiation of fluconazole antifungal activity in Candida glabrata YEM19 assessed as 8 fold reduction in fluconazole MIC ChEMBL. 17350259
Activity (functional) > 32 ug ml-1 In vitro potentiation of fluconazole antifungal activity in Candida albicans YEM15 assessed as 8 fold reduction in fluconazole MIC ChEMBL. 17350259
Activity (functional) > 32 ug ml-1 In vitro potentiation of fluconazole antifungal activity in Candida albicans YEM15 assessed as 8 fold reduction in fluconazole MIC ChEMBL. 17350259

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

1 literature reference was collected for this gene.

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