TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 447.497 | Formula: C23H28F3N5O
H donors: 2 H acceptors: 3 LogP: 6.44 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc(nc2c1cc(NCC(F)(F)F)cc2C(C)(C)C)c1nnc(o1)NC1CCCC1
InChi: 1S/C23H28F3N5O/c1-13-9-18(20-30-31-21(32-20)28-14-7-5-6-8-14)29-19-16(13)10-15(27-12-23(24,25)26)11-17(19)22(2,3)4/h9-11,14,27H,5-8,12H2,1-4H3,(H,28,31)
InChiKey: DHPWVGKCABRTDD-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	DNA polymerase IV	0.0015	0.0203	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0015	0.0203	0.5
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0015	0.0203	0.022
Brugia malayi	Bromodomain containing protein	0.0031	0.3599	0.3466
Giardia lamblia	DINP protein human, muc B family	0.0015	0.0203	0.5
Brugia malayi	PHD-finger family protein	0.002	0.1264	0.1082
Trypanosoma brucei	DNA polymerase IV, putative	0.0015	0.0203	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0203	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0203	0.5
Schistosoma mansoni	bromodomain containing protein	0.0051	0.7956	1
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0018	0.0851	0.0835
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0048	0.7332	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0015	0.0203	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.4024	0.4348
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0029	0.3186	0.4184
Leishmania major	DNA polymerase eta, putative	0.0015	0.0203	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0203	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0203	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.3611	0.3902
Trypanosoma cruzi	DNA polymerase eta, putative	0.0015	0.0203	0.5
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0015	0.0203	0.5
Loa Loa (eye worm)	PHD-finger family protein	0.0017	0.0518	0.0559
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0015	0.0203	0.5
Schistosoma mansoni	zinc finger protein	0.0016	0.0333	0.0168
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0015	0.0203	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0203	0.5
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0018	0.0851	0.0908
Trypanosoma brucei	DNA polymerase eta, putative	0.0015	0.0203	0.5
Loa Loa (eye worm)	hypothetical protein	0.0034	0.4357	0.4709
Echinococcus granulosus	zinc finger protein	0.0016	0.0333	0.0182
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0203	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0015	0.0203	0.5
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0015	0.0203	0.5
Trypanosoma brucei	unspecified product	0.0015	0.0203	0.5
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0015	0.0203	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0203	0.022
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0015	0.0203	0.5
Trichomonas vaginalis	DNA polymerase eta, putative	0.0015	0.0203	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0015	0.0203	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0203	0.5
Leishmania major	DNA polymerase kappa, putative	0.0015	0.0203	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.0015	0.0203	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0203	0.5
Echinococcus granulosus	fetal alzheimer antigen falz	0.0018	0.0851	0.0908
Schistosoma mansoni	hypothetical protein	0.0017	0.0518	0.0405
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0203	0.5
Loa Loa (eye worm)	hypothetical protein	0.0057	0.9254	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0015	0.0203	0.5
Echinococcus multilocularis	zinc finger protein	0.0016	0.0333	0.0182
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0029	0.3186	0.4184
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0048	0.7332	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0203	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 15784 nM	Cytotoxicity against human HuH7 cells	ChEMBL.	24512292

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

ChEMBL: CHEMBL3121018

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1831253