Detailed information for compound 1763527

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 605.608 | Formula: C35H26F3N5O2
  • H donors: 1 H acceptors: 4 LogP: 7.27 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc(cc1)Oc1nc2ccccc2cc1C1C(=C(N)N(C2=C1C(=O)CC(C2)(C)C)c1cccc(c1)C(F)(F)F)C#N
  • InChi: 1S/C35H26F3N5O2/c1-34(2)16-28-31(29(44)17-34)30(26(19-40)32(41)43(28)23-8-5-7-22(15-23)35(36,37)38)25-14-21-6-3-4-9-27(21)42-33(25)45-24-12-10-20(18-39)11-13-24/h3-15,30H,16-17,41H2,1-2H3
  • InChiKey: OIVQSYKRZMOPEE-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
Echinococcus granulosus casein kinase ii subunit alpha 0.014 0.017 0.601
Trypanosoma cruzi Emopamil binding protein, putative 0.0267 0.061 0.0448
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.014 0.017 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0173 0.0282 1
Onchocerca volvulus 0.0888 0.2781 1
Brugia malayi Casein kinase II, alpha chain 0.014 0.017 0.017
Schistosoma mansoni hypothetical protein 0.011 0.0064 0.065
Entamoeba histolytica casein kinase, putative 0.014 0.017 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0173 0.0282 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.0005 0.0005
Plasmodium vivax unspecified product 0.014 0.017 1
Echinococcus granulosus General substrate transporter 0.0095 0.001 0.0345
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0267 0.061 0.0448
Trichomonas vaginalis CMGC family protein kinase 0.014 0.017 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0092 0 0.5
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0267 0.061 0.0448
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0546 0.1585 0.1585
Schistosoma mansoni hypothetical protein 0.0173 0.0282 0.2873
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.011 0.0064 0.2263
Trichomonas vaginalis CMGC family protein kinase 0.014 0.017 1
Loa Loa (eye worm) hypothetical protein 0.151 0.4954 0.4954
Schistosoma mansoni hypothetical protein 0.0173 0.0282 0.2873
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.014 0.017 0.017
Loa Loa (eye worm) hypothetical protein 0.2955 1 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0173 0.0282 1
Loa Loa (eye worm) hypothetical protein 0.0173 0.0282 0.0282
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0093 0.0005 0.0194
Plasmodium falciparum casein kinase 2, alpha subunit 0.014 0.017 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.0064 0.2263
Toxoplasma gondii facilitative glucose transporter GT1 0.011 0.0064 0.3558
Loa Loa (eye worm) latrophilin receptor protein 2 0.0173 0.0282 0.0282
Echinococcus multilocularis General substrate transporter 0.0095 0.001 0.0345
Trypanosoma brucei Casein kinase II 0.014 0.017 0.0157
Loa Loa (eye worm) hypothetical protein 0.0546 0.1585 0.1585
Trypanosoma cruzi C-8 sterol isomerase, putative 0.2955 1 1
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.011 0.0064 0.2263
Trypanosoma brucei C-8 sterol isomerase, putative 0.2955 1 1
Leishmania major hypothetical protein, conserved 0.0267 0.061 0.0448
Echinococcus multilocularis GPCR, family 2 0.0173 0.0282 1
Schistosoma mansoni protein kinase 0.014 0.017 0.1726
Brugia malayi Calcitonin receptor-like protein seb-1 0.0546 0.1585 0.1585
Trypanosoma brucei Emopamil binding protein, putative 0.0267 0.061 0.0598
Schistosoma mansoni hypothetical protein 0.0373 0.0982 1
Echinococcus granulosus GPCR family 2 0.0173 0.0282 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0173 0.0282 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0093 0.0005 0.0194
Loa Loa (eye worm) sugar transporter 0.011 0.0064 0.0064
Brugia malayi Sugar transporter family protein 0.011 0.0064 0.0064
Brugia malayi Latrophilin receptor protein 2 0.0173 0.0282 0.0282
Loa Loa (eye worm) hypothetical protein 0.0373 0.0982 0.0982
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0173 0.0282 0.0282
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0093 0.0005 0.0194
Toxoplasma gondii CMGC kinase, CK2 family 0.014 0.017 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0093 0.0005 0.0194
Trichomonas vaginalis CMGC family protein kinase 0.014 0.017 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0546 0.1585 0.1585
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.0064 0.2263
Entamoeba histolytica protein kinase domain containing protein 0.014 0.017 0.5
Schistosoma mansoni hypothetical protein 0.0173 0.0282 0.2873
Echinococcus multilocularis casein kinase ii subunit alpha 0.014 0.017 0.601
Trypanosoma cruzi Emopamil binding protein, putative 0.0267 0.061 0.0448
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.011 0.0064 0.2263
Trichomonas vaginalis CMGC family protein kinase 0.014 0.017 1
Trichomonas vaginalis CMGC family protein kinase 0.014 0.017 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.0064 0.2263
Onchocerca volvulus 0.0267 0.061 0.2195
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0093 0.0005 0.0056
Trichomonas vaginalis CMGC family protein kinase 0.014 0.017 1
Schistosoma mansoni hypothetical protein 0.0173 0.0282 0.2873
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.0267 0.061 0.0448
Schistosoma mansoni glucose transport protein 0.011 0.0064 0.065
Giardia lamblia Kinase, CMGC CK2 0.014 0.017 1
Leishmania major C-8 sterol isomerase-like protein 0.2955 1 1
Loa Loa (eye worm) CAMK/CAMKL/PASK protein kinase 0.0888 0.2781 0.2781
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.011 0.0064 0.2263
Schistosoma mansoni glucose transport protein 0.011 0.0064 0.065
Schistosoma mansoni glucose transport protein 0.011 0.0064 0.065
Trichomonas vaginalis CMGC family protein kinase 0.014 0.017 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.011 0.0064 0.2263
Brugia malayi latrophilin 2 splice variant baaae 0.0373 0.0982 0.0982

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 45 % Antitubercular activity against Mycobacterium tuberculosis H37Rv assessed as growth inhibition at 250 ug/mL after 12 to 28 days by Lowenstein-Jensen method relative to control ChEMBL. 23567957
MIC (functional) = 250 ug ml-1 Antibacterial activity against Escherichia coli MTCC 443 assessed as growth inhibition after overnight incubation by NCCLS broth microdilution method ChEMBL. 23567957
MIC (functional) = 1000 ug ml-1 Antifungal activity against Candida albicans MTCC 227 assessed as growth inhibition after overnight incubation by NCCLS broth microdilution method ChEMBL. 23567957

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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