TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 621.557 | Formula: C27H21F6N7O2S
H donors: 3 H acceptors: 4 LogP: 6.26 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COc1cccc(c1)c1nc2n(c1c1ccnc(n1)NCCNC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)ccs2
InChi: 1S/C27H21F6N7O2S/c1-42-19-4-2-3-15(11-19)21-22(40-9-10-43-25(40)39-21)20-5-6-34-23(38-20)35-7-8-36-24(41)37-18-13-16(26(28,29)30)12-17(14-18)27(31,32)33/h2-6,9-14H,7-8H2,1H3,(H,34,35,38)(H2,36,37,41)
InChiKey: VCRQJMOCBPCBII-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
Leishmania major	hypothetical protein, conserved	0.0048	0.0384	0.0244
Leishmania major	pyruvate kinase	0.0035	0.0232	0.0089
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.019	0.4936
Echinococcus multilocularis	geminin	0.0347	0.3841	1
Schistosoma mansoni	pyruvate kinase	0.0018	0.0036	0.0025
Echinococcus granulosus	pyruvate kinase	0.0035	0.0232	0.057
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.0604	0.0649
Brugia malayi	Flap endonuclease-1	0.0027	0.0144	0.0143
Leishmania major	pyruvate kinase	0.0035	0.0232	0.0089
Schistosoma mansoni	DNA helicase recq5	0.0029	0.0163	0.0164
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0035	0.0232	0.5
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0031	0.0193	0.0051
Schistosoma mansoni	hypothetical protein	0.0347	0.3841	0.4209
Toxoplasma gondii	pyruvate kinase PyK1	0.0035	0.0232	0.6036
Schistosoma mansoni	hypothetical protein	0.0034	0.0227	0.0234
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0176	0.0425
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0604	0.0649
Giardia lamblia	Pyruvate kinase	0.0035	0.0232	1
Schistosoma mansoni	DNA helicase recq1	0.0029	0.0163	0.0164
Onchocerca volvulus		0.0067	0.0604	0.0465
Brugia malayi	Kringle domain containing protein	0.0048	0.0384	0.0407
Loa Loa (eye worm)	flap endonuclease-1	0.0027	0.0144	0.0143
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0029	0.0163	0.0391
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0384	0.0407
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0067	0.0604	0.1542
Echinococcus multilocularis	pyruvate kinase	0.0035	0.0232	0.057
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0029	0.0163	0.0391
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0036	0.0059
Schistosoma mansoni	hypothetical protein	0.0048	0.0384	0.0407
Onchocerca volvulus		0.0067	0.0604	0.0465
Echinococcus granulosus	pyruvate kinase	0.0018	0.0036	0.0059
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0036	0.0059
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0029	0.0163	0.0391
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.0604	0.0649
Trichomonas vaginalis	pyruvate kinase, putative	0.0035	0.0232	0.0347
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0227	0.0234
Trypanosoma brucei	pyruvate kinase 1, putative	0.0035	0.0232	0.0089
Schistosoma mansoni	hypothetical protein	0.0347	0.3841	0.4209
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0035	0.0232	0.024
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0604	0.0649
Brugia malayi	Bloom's syndrome protein homolog	0.0041	0.0309	0.0325
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0039	0.0279	0.6979
Echinococcus granulosus	geminin	0.0347	0.3841	1
Toxoplasma gondii	pyruvate kinase PyKII	0.0018	0.0036	0.0946
Trypanosoma cruzi	hypothetical protein, conserved	0.0048	0.0384	0.0244
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0604	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0163	0.0164
Onchocerca volvulus		0.0067	0.0604	0.0465
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.041	0.0436
Loa Loa (eye worm)	pyruvate kinase-PB	0.0024	0.011	0.0106
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0067	0.0604	0.1542
Trypanosoma brucei	pyruvate kinase 1	0.0035	0.0232	0.0089
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.019	0.0193
Loa Loa (eye worm)	hypothetical protein	0.033	0.3648	0.3997
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.0604	0.0649
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0025	0.0116	0.2282
Plasmodium vivax	pyruvate kinase, putative	0.0035	0.0232	0.5621
Trichomonas vaginalis	DNA helicase recq1, putative	0.0041	0.0309	0.0652
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.0604	0.0649
Echinococcus multilocularis	flap endonuclease 1	0.0027	0.0144	0.0339
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0024	0.0109	0.2843
Trichomonas vaginalis	DNA helicase recq, putative	0.0031	0.0193	0.0196
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0031	0.0193	0.0051
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.041	0.0436
Plasmodium falciparum	cysteine repeat modular protein 1	0.0048	0.0384	1
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.0232	0.024
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.019	0.0193
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0067	0.0604	0.0649
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.041	0.0436
Plasmodium vivax	SET domain protein, putative	0.0031	0.019	0.4407
Giardia lamblia	Flap structure-specific endonuclease	0.0027	0.0144	0.5494
Echinococcus multilocularis	bloom syndrome protein	0.0041	0.0309	0.0772
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0029	0.0163	0.0391
Loa Loa (eye worm)	TK/ROR protein kinase	0.0048	0.0384	0.0407
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.0232	0.024
Schistosoma mansoni	pyruvate kinase	0.0035	0.0232	0.024
Loa Loa (eye worm)	hypothetical protein	0.0802	0.9108	1
Trichomonas vaginalis	set domain proteins, putative	0.0247	0.2681	1
Chlamydia trachomatis	pyruvate kinase	0.0035	0.0232	0.5
Onchocerca volvulus		0.0067	0.0604	0.0465
Echinococcus multilocularis	pyruvate kinase	0.0018	0.0036	0.0059
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0029	0.0163	0.0164
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.019	0.0193
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0232	0.024
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0029	0.0163	0.3653
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0067	0.0604	0.0649
Brugia malayi	Protein kinase domain containing protein	0.0048	0.0384	0.0407
Brugia malayi	Trypsin family protein	0.0067	0.0604	0.0649
Loa Loa (eye worm)	hypothetical protein	0.005	0.041	0.0436
Brugia malayi	Trypsin family protein	0.0067	0.0604	0.0649
Brugia malayi	Trypsin family protein	0.0802	0.9108	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.019	0.0459
Loa Loa (eye worm)	hypothetical protein	0.0031	0.019	0.0193
Echinococcus granulosus	pyruvate kinase	0.0018	0.0036	0.0059
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.019	0.0193
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0029	0.0163	0.4253
Echinococcus multilocularis	transmembrane protease serine 3	0.0067	0.0604	0.1542
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.0232	0.0047
Echinococcus granulosus	transmembrane protease serine 3	0.0067	0.0604	0.1542
Onchocerca volvulus		0.0067	0.0604	0.0465
Echinococcus multilocularis	Mastin	0.0067	0.0604	0.1542
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.0604	0.0649
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0067	0.0604	0.0649
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0027	0.0144	0.3742
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0029	0.0163	0.0164
Brugia malayi	Pre-SET motif family protein	0.0217	0.2335	0.2553
Schistosoma mansoni	hypothetical protein	0.0067	0.0604	0.0649
Echinococcus multilocularis	enteropeptidase	0.0067	0.0604	0.1542
Brugia malayi	hypothetical protein	0.0067	0.0604	0.0649
Giardia lamblia	Sgs1 DNA helicase, putative	0.0029	0.0163	0.6498
Trypanosoma cruzi	Cysteine peptidase, Clan CF, family C15	0.088	1	1
Brugia malayi	Trypsin family protein	0.0067	0.0604	0.0649
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0067	0.0604	0.0649
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.0604	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0604	0.0649
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.019	0.0459
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0067	0.0604	0.0649
Echinococcus granulosus	glycoprotein Antigen 5	0.0067	0.0604	0.1542
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0035	0.0232	0.0089
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0048	0.0384	1
Plasmodium falciparum	pyruvate kinase	0.0035	0.0232	0.5621
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0604	0.0649
Entamoeba histolytica	pyruvate kinase, putative	0.0024	0.011	0.5699
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0067	0.0604	0.0649
Echinococcus granulosus	tissue type plasminogen activator	0.0048	0.0384	0.0967
Trichomonas vaginalis	pyruvate kinase, putative	0.0035	0.0232	0.0347
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0035	0.0232	0.0089
Entamoeba histolytica	Flap nuclease, putative	0.0027	0.0144	0.7427
Onchocerca volvulus		0.0048	0.0384	0.0218
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0067	0.0604	0.1542
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.019	0.0459
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0035	0.0232	0.5
Schistosoma mansoni	pyruvate kinase	0.0035	0.0232	0.024
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.0604	0.0649
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0146	0.0145
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0802	0.9108	1
Mycobacterium ulcerans	hypothetical protein	0.0067	0.0604	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0802	0.9108	1
Trypanosoma cruzi	pyroglutamyl-peptidase I, putative	0.088	1	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.0232	0.0047
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0029	0.0163	0.4253
Onchocerca volvulus		0.0802	0.9108	1
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0035	0.0232	0.024
Echinococcus granulosus	pyruvate kinase	0.0035	0.0232	0.057
Brugia malayi	Pre-SET motif family protein	0.0031	0.019	0.0193
Plasmodium vivax	flap endonuclease 1, putative	0.0027	0.0144	0.3088
Onchocerca volvulus		0.0247	0.2681	0.2794
Trichomonas vaginalis	DNA helicase recq, putative	0.0041	0.0309	0.0652
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0067	0.0604	0.1542
Loa Loa (eye worm)	hypothetical protein	0.0802	0.9108	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.0604	0.0649
Echinococcus multilocularis	pyruvate kinase	0.0035	0.0232	0.057
Echinococcus granulosus	enteropeptidase	0.0067	0.0604	0.1542
Schistosoma mansoni	flap endonuclease-1	0.0025	0.0114	0.011
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.0604	0.0649
Echinococcus multilocularis	tissue type plasminogen activator	0.0048	0.0384	0.0967
Brugia malayi	Trypsin-like protease protein 5	0.0067	0.0604	0.0649
Echinococcus multilocularis	pyruvate kinase	0.0027	0.0147	0.0349
Loa Loa (eye worm)	trypsin family protein	0.0067	0.0604	0.0649
Trypanosoma brucei	pyroglutamyl-peptidase I, putative	0.088	1	1
Echinococcus granulosus	bloom syndrome protein	0.0041	0.0309	0.0772
Schistosoma mansoni	hypothetical protein	0.0067	0.0604	0.0649
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.0604	0.0649
Loa Loa (eye worm)	RecQ helicase	0.0041	0.0309	0.0325
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0029	0.0163	0.0164
Brugia malayi	hypothetical protein	0.0127	0.1295	0.1409
Toxoplasma gondii	kringle domain-containing protein	0.0048	0.0384	1
Echinococcus granulosus	Mastin	0.0067	0.0604	0.1542
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0031	0.0193	0.0051
Onchocerca volvulus		0.0736	0.8334	0.9132
Schistosoma mansoni	cercarial elastase (S01 family)	0.0067	0.0604	0.0649
Entamoeba histolytica	recQ family helicase, putative	0.0031	0.0193	1
Schistosoma mansoni	blooms syndrome DNA helicase	0.0027	0.0139	0.0138
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0217	0.2335	0.2553
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0067	0.0604	0.0649
Echinococcus multilocularis	glycoprotein Antigen 5	0.0067	0.0604	0.1542
Echinococcus granulosus	flap endonuclease 1	0.0027	0.0144	0.0339
Plasmodium falciparum	flap endonuclease 1	0.0027	0.0144	0.3088
Loa Loa (eye worm)	pyruvate kinase	0.0035	0.0232	0.024
Echinococcus granulosus	pyruvate kinase	0.0018	0.0036	0.0059
Onchocerca volvulus	Pyruvate kinase homolog	0.0035	0.0232	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0024	0.011	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0227	0.0234

Activities

No activities found for this compound.

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: CHEMBL1915464

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 1563152