TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 407.476 | Formula: C21H28F3N5
H donors: 4 H acceptors: 1 LogP: 2.35 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc(C[C@H]2CNC[C@@H]2NCCNCc2cccc(c2)C(F)(F)F)nc(c1)N
InChi: 1S/C21H28F3N5/c1-14-7-18(29-20(25)8-14)10-16-12-27-13-19(16)28-6-5-26-11-15-3-2-4-17(9-15)21(22,23)24/h2-4,7-9,16,19,26-28H,5-6,10-13H2,1H3,(H2,25,29)/t16-,19-/m0/s1
InChiKey: GBPMVSCCYQKGHL-LPHOPBHVSA-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

Species	Target name	Source	Bibliographic reference
Mus musculus	nitric oxide synthase 2, inducible	Starlite/ChEMBL	References

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
Giardia lamblia	Hypothetical protein	0.0081	0.49	0.5
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0056	0.2933	0.5047
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0091	0.5731	1
Loa Loa (eye worm)	hypothetical protein	0.0145	1	1
Toxoplasma gondii	flavodoxin domain-containing protein	0.0045	0.2046	0.5
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0091	0.5731	1
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0091	0.5731	0.5731
Chlamydia trachomatis	sulfite reductase	0.0056	0.2933	0.5
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0091	0.5731	1
Plasmodium vivax	flavodoxin domain containing protein	0.0081	0.49	0.8159
Trichomonas vaginalis	sulfite reductase, putative	0.0091	0.5731	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0036	0.1324	0.1324
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0091	0.5731	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.5811	0.5811
Echinococcus multilocularis	methionine synthase reductase	0.0056	0.2933	0.2933
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1521	0.1448
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.024	0.024
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0.1214	0.5
Treponema pallidum	flavodoxin	0.0035	0.1214	0.5
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0.1214	0.5
Loa Loa (eye worm)	hypothetical protein	0.0072	0.414	0.4089
Brugia malayi	Bromodomain containing protein	0.0076	0.4486	0.4237
Loa Loa (eye worm)	flavodoxin family protein	0.0035	0.1214	0.1138
Leishmania major	p450 reductase, putative	0.0091	0.5731	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0091	0.5731	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.5811	1
Schistosoma mansoni	bromodomain containing protein	0.0064	0.3538	0.6088
Echinococcus multilocularis	muscleblind protein 1	0.0145	1	1
Giardia lamblia	Nitric oxide synthase, inducible	0.0081	0.49	0.5
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0091	0.5731	0.5
Schistosoma mansoni	cytochrome P450 reductase	0.0091	0.5731	0.9863
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.5811	0.5811
Brugia malayi	flavodoxin family protein	0.0035	0.1214	0.0817
Schistosoma mansoni	diflavin oxidoreductase	0.0045	0.2046	0.352
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0081	0.49	0.8159
Brugia malayi	Bromodomain containing protein	0.0039	0.1516	0.1133
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0.1214	0.5
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.024	0.0413
Echinococcus granulosus	muscleblind protein	0.0145	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.5811	0.5622
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0.1214	0.5
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0091	0.5731	0.5731
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0091	0.5731	1
Echinococcus multilocularis	muscleblind protein	0.0145	1	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0091	0.5731	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.5811	0.5811
Leishmania major	cytochrome P450 reductase, putative	0.0081	0.49	0.8159
Brugia malayi	FAD binding domain containing protein	0.0091	0.5731	0.5539
Brugia malayi	flavodoxin family protein	0.0091	0.5731	0.5539
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0036	0.1324	0.1324
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1713	0.1641
Echinococcus granulosus	methionine synthase reductase	0.0056	0.2933	0.2933
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0091	0.5731	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.006	0.3248	0.3248
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.006	0.3248	0.3248
Entamoeba histolytica	type A flavoprotein, putative	0.0035	0.1214	0.5
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0091	0.5731	0.5731
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0091	0.5731	0.5731
Trypanosoma cruzi	p450 reductase, putative	0.0091	0.5731	1
Plasmodium falciparum	nitric oxide synthase, putative	0.0091	0.5731	1
Toxoplasma gondii	flavodoxin domain-containing protein	0.0045	0.2046	0.5
Loa Loa (eye worm)	hypothetical protein	0.0091	0.5731	0.5695
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0091	0.5731	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.5811	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0091	0.5731	0.5695
Schistosoma mansoni	hypothetical protein	0.0021	0.0086	0.0147
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.5811	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.5811	0.5775
Loa Loa (eye worm)	hypothetical protein	0.0145	1	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.1867	0.1797
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0056	0.2933	0.2872
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0046	0.2101	0.3616
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.024	0.024
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.5811	0.5811
Brugia malayi	FAD binding domain containing protein	0.0056	0.2933	0.2614

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.74 uM	Inhibition of mouse recombinant iNOS	ChEMBL.	20958055
Ki (binding)	= 58.72 uM	Inhibition of rat recombinant nNOS	ChEMBL.	20958055
Ki (binding)	= 108.55 uM	Inhibition of bovine recombinant eNOS	ChEMBL.	20958055

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: CHEMBL1277508

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 1193042