TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 467.466 | Formula: C23H16F3N5OS
H donors: 3 H acceptors: 3 LogP: 4.36 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Cc1nc[nH]c1)Nc1ccc(cc1)c1ccc(s1)c1[nH]c2c(n1)cc(cc2)C(F)(F)F
InChi: 1S/C23H16F3N5OS/c24-23(25,26)14-3-6-17-18(9-14)31-22(30-17)20-8-7-19(33-20)13-1-4-15(5-2-13)29-21(32)10-16-11-27-12-28-16/h1-9,11-12H,10H2,(H,27,28)(H,29,32)(H,30,31)
InChiKey: PFWMQEWIJCXQOU-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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0453	0.5
Brugia malayi	PHD-finger family protein	0.0024	0.161	0.1212
Loa Loa (eye worm)	hypothetical protein	0.004	0.4261	0.4413
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0294	0.0339
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0018	0.0453	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.868	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0018	0.0453	0.5
Toxoplasma gondii	cathepsin CPL	0.0018	0.0453	0.5
Leishmania major	cathepsin L-like protease	0.0067	0.8928	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.8928	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.3456	0.3771
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0453	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0018	0.0453	0.0522
Loa Loa (eye worm)	hypothetical protein	0.0041	0.4581	0.4769
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0453	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0453	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0453	0.5
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0018	0.0453	0.5
Loa Loa (eye worm)	ctsf protein	0.0018	0.0453	0.0177
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0453	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0018	0.0453	0.0522
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.8928	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0453	0.5
Leishmania major	cysteine peptidase A (CPA)	0.0018	0.0453	0.0508
Trypanosoma cruzi	cruzipain precursor, putative	0.0067	0.8928	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.9283	1
Entamoeba histolytica	cysteine protease, putative	0.0018	0.0453	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.868	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.868	0.9329
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0453	0.5
Loa Loa (eye worm)	fibroinase	0.0018	0.0453	0.0177
Leishmania major	cathepsin L-like protease	0.0018	0.0453	0.0508
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.868	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.868	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0453	0.5
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0018	0.0453	0.019
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0453	0.0177
Leishmania major	cathepsin L-like protease	0.0067	0.8928	1
Onchocerca volvulus		0.0018	0.0453	0.5
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0294	0.0339
Leishmania major	cathepsin L-like protease	0.0067	0.8928	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.3864	0.3972
Echinococcus granulosus	cathepsin l1	0.0018	0.0453	0.019
Schistosoma mansoni	zinc finger protein	0.0019	0.0717	0.0825
Brugia malayi	TAR-binding protein	0.0065	0.868	0.8617
Plasmodium vivax	vivapain-2	0.0018	0.0453	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.8928	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0453	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.3456	0.3771
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.8928	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0453	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.868	0.9329
Loa Loa (eye worm)	RNA binding protein	0.0065	0.868	0.9329
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0061	0.7931	0.8883
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0453	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0018	0.0453	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.8928	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0018	0.0453	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0018	0.0453	0.019
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0453	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.8928	1
Schistosoma mansoni	hypothetical protein	0.002	0.0894	0.1029
Onchocerca volvulus		0.0018	0.0453	0.5
Onchocerca volvulus		0.0018	0.0453	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.8928	1
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.1214	0.1097
Leishmania major	cathepsin L-like protease	0.0018	0.0453	0.0508
Schistosoma mansoni	bromodomain containing protein	0.0062	0.8037	0.9259
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0453	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.8928	1
Onchocerca volvulus	Cathepsin L homolog	0.0018	0.0453	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0058	0.7437	0.8518
Leishmania major	cathepsin L-like protease	0.0018	0.0453	0.0508
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.1214	0.1398
Onchocerca volvulus	Cathepsin L homolog	0.0018	0.0453	0.5
Loa Loa (eye worm)	cysteine protease	0.0018	0.0453	0.0177
Onchocerca volvulus	Cathepsin F homolog	0.0018	0.0453	0.5
Trypanosoma cruzi	major cysteine proteinase, putative	0.0052	0.6468	0.7245
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0018	0.0453	0.0177
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0453	0.5
Onchocerca volvulus		0.0018	0.0453	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.868	0.8617
Echinococcus multilocularis	cathepsin L cysteine protease	0.0018	0.0453	0.019
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0294	0.0339
Echinococcus multilocularis	cathepsin L cysteine protease	0.0018	0.0453	0.019
Entamoeba histolytica	cysteine proteinase, putative	0.0018	0.0453	0.5
Brugia malayi	RNA binding protein	0.0065	0.868	0.8617
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.8928	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.8928	1
Echinococcus multilocularis	cysteine protease	0.0018	0.0453	0.019
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0453	0.5
Onchocerca volvulus		0.0018	0.0453	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0018	0.0453	0.019
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.8928	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.8928	1
Leishmania major	cathepsin L-like protease	0.0018	0.0453	0.0508
Echinococcus granulosus	tar DNA binding protein	0.0065	0.868	1
Echinococcus multilocularis	zinc finger protein	0.0019	0.0717	0.0504
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0453	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0453	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0058	0.7437	0.8518
Echinococcus multilocularis	cysteine protease	0.0018	0.0453	0.019
Trypanosoma cruzi	cysteine peptidase, putative	0.0018	0.0453	0.0508
Plasmodium vivax	vivapain-2	0.0018	0.0453	0.5
Echinococcus granulosus	zinc finger protein	0.0019	0.0717	0.0504
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0067	0.8928	1
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.868	1
Leishmania major	cathepsin L-like protease	0.0018	0.0453	0.0508
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0453	0.5
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0018	0.0453	0.0177
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.1214	0.1097
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0453	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0453	0.5
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0018	0.0453	0.5
Brugia malayi	Bromodomain containing protein	0.0037	0.3853	0.3561
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0894	0.0667
Loa Loa (eye worm)	bromodomain containing protein	0.0017	0.0397	0.0114
Trypanosoma cruzi	cysteine peptidase, putative	0.0067	0.8928	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0018	0.0453	0.019
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0018	0.0453	0.5
Onchocerca volvulus		0.0018	0.0453	0.5
Onchocerca volvulus		0.0018	0.0453	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0294	0.0339
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0018	0.0453	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.868	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= -0.37 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= -0.36 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= -0.01 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 48 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 99 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 100 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 5.56	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 0 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 48 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 99 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 101 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.18	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.65653 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL587690
Search by GSK

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 599434