TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 462.427 | Formula: C24H17F3N6O
H donors: 0 H acceptors: 4 LogP: 3.64 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Cc1nc2nc(cc(c2c(=O)n1Cc1nnn(c1)c1ccccc1)C(F)(F)F)c1ccccc1
InChi: 1S/C24H17F3N6O/c1-15-28-22-21(19(24(25,26)27)12-20(29-22)16-8-4-2-5-9-16)23(34)32(15)13-17-14-33(31-30-17)18-10-6-3-7-11-18/h2-12,14H,13H2,1H3
InChiKey: NMGBXDQRYJGAHN-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
Loa Loa (eye worm)	hypothetical protein	0.0051	0.1367	0.1367
Loa Loa (eye worm)	cytochrome P450 family protein	0.0025	0.0277	0.0277
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0042	0.0981	0.1705
Echinococcus multilocularis	zinc finger protein	0.0027	0.0358	0.0622
Loa Loa (eye worm)	bromodomain containing protein	0.0024	0.0267	0.0267
Brugia malayi	hypothetical protein	0.0091	0.299	0.299
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0073	0.2271	0.4155
Giardia lamblia	Histone acetyltransferase GCN5	0.0042	0.0987	0.5
Brugia malayi	PHD-finger family protein	0.0033	0.0612	0.0612
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0158	0.5757	1
Loa Loa (eye worm)	CYP4Cod1	0.0025	0.0277	0.0277
Loa Loa (eye worm)	MH2 domain-containing protein	0.0262	1	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0158	0.5757	1
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.002	0.0082	0.0142
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1281	0.2344
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1281	0.2225
Leishmania major	cytochrome p450-like protein	0.0025	0.0277	0.5
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0049	0.1256	0.5
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0151	0.5465	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0042	0.0981	0.1796
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0049	0.1256	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0262	1	1
Schistosoma mansoni	methyl-cpg binding protein mbd	0.002	0.0082	0.0142
Schistosoma mansoni	hypothetical protein	0.0024	0.0252	0.0438
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0049	0.1256	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0073	0.2271	0.3944
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1281	0.2225
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0049	0.1256	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1281	0.2225
Brugia malayi	Bromodomain containing protein	0.0091	0.3	0.3
Entamoeba histolytica	acetyltransferase, GNAT family	0.0042	0.0987	0.5
Trypanosoma brucei	cytochrome P450, putative	0.0025	0.0277	0.5
Brugia malayi	Cytochrome P450 family protein	0.0025	0.0277	0.0277
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1458	0.1458
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.002	0.0082	0.0142
Echinococcus granulosus	histone lysine methyltransferase setb	0.002	0.0082	0.0149
Echinococcus granulosus	zinc finger protein	0.0027	0.0358	0.0655
Loa Loa (eye worm)	cytochrome P450 family protein	0.0056	0.157	0.157
Loa Loa (eye worm)	hypothetical protein	0.0091	0.299	0.299
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0026	0.0343	0.0596
Echinococcus granulosus	methyl CpG binding domain protein 2	0.002	0.0082	0.0149
Echinococcus granulosus	fetal alzheimer antigen falz	0.0026	0.0343	0.0628
Brugia malayi	Cytochrome P450 family protein	0.0025	0.0277	0.0277
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.002	0.0082	0.0142
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1281	0.2225
Brugia malayi	Bromodomain containing protein	0.0048	0.125	0.125
Loa Loa (eye worm)	hypothetical protein	0.0091	0.299	0.299
Schistosoma mansoni	methyl-cpg binding protein mbd	0.002	0.0082	0.0142
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.1281	0.1281
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0049	0.1256	0.2299
Loa Loa (eye worm)	hypothetical protein	0.0045	0.1098	0.1098
Schistosoma mansoni	eyes absent homolog	0.0091	0.299	0.5193
Loa Loa (eye worm)	cytochrome P450 family protein	0.0025	0.0277	0.0277
Brugia malayi	acetyltransferase, GNAT family protein	0.0158	0.5757	0.5757
Brugia malayi	Cytochrome P450 family protein	0.0056	0.157	0.157
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0049	0.1256	0.5
Schistosoma mansoni	bromodomain containing protein	0.0077	0.2441	0.4241
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.1281	0.1281
Loa Loa (eye worm)	PHD-finger family protein	0.0024	0.0252	0.0252
Trypanosoma cruzi	cytochrome P450, putative	0.0025	0.0277	0.5
Schistosoma mansoni	zinc finger protein	0.0027	0.0358	0.0622
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0025	0.0277	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0082	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0082	0.264	0.264
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1281	0.2344
Trypanosoma cruzi	cytochrome P450, putative	0.0025	0.0277	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1281	0.2225
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.002	0.0082	0.0142
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0026	0.0343	0.0596
Plasmodium falciparum	histone acetyltransferase GCN5	0.0042	0.0987	0.5
Loa Loa (eye worm)	acetyltransferase	0.0158	0.5757	0.5757

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 200 ug ml-1	Cytotoxicity against human U937 cells after 24 hrs by MTT assay	ChEMBL.	21632155
IC50 (functional)	> 200 ug ml-1	Cytotoxicity against human THP1 cells after 24 hrs by MTT assay	ChEMBL.	21632155
IC50 (functional)	> 200 ug ml-1	Cytotoxicity against human COLO205 cells after 24 hrs by MTT assay	ChEMBL.	21632155

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: CHEMBL1807997

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1026044