TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 377.435 | Formula: C21H16FN3OS
H donors: 1 H acceptors: 2 LogP: 4.6 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C1N=C(S/C/1=C\c1ccc2c(c1)cccn2)NCCc1ccccc1F
InChi: 1S/C21H16FN3OS/c22-17-6-2-1-4-15(17)9-11-24-21-25-20(26)19(27-21)13-14-7-8-18-16(12-14)5-3-10-23-18/h1-8,10,12-13H,9,11H2,(H,24,25,26)/b19-13-
InChiKey: STXWTJXGSSNHTL-UYRXBGFRSA-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
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0444	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0234	0.5033	0.5033
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0209	0.4437	0.4437
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0444	1	1
Loa Loa (eye worm)	hypothetical protein	0.0444	1	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.012	0.2311	0.2149
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0022	0	0.5
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0034	0.0278	0.0278
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0209	0.4437	0.432
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0209	0.4437	0.432
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0035	0.0305	0.0699
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0116	0.2231	0.2068
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0444	1	1
Brugia malayi	nuclear receptor RXR	0.0209	0.4437	0.4437
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0444	1	1
Brugia malayi	hypothetical protein	0.0234	0.5033	0.5033
Echinococcus multilocularis	nuclear receptor nhr 48	0.0209	0.4437	0.432
Loa Loa (eye worm)	hypothetical protein	0.0209	0.4437	0.4437
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0035	0.0305	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0209	0.4437	0.4359
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0154	0.3115	0.297
Echinococcus granulosus	neutral alpha glucosidase AB	0.0034	0.0278	0.0074
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0444	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0444	1	1
Loa Loa (eye worm)	hypothetical protein	0.0209	0.4437	0.4437
Loa Loa (eye worm)	hypothetical protein	0.0209	0.4437	0.4437
Brugia malayi	hypothetical protein	0.0209	0.4437	0.4437
Loa Loa (eye worm)	hypothetical protein	0.0444	1	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0444	1	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0035	0.0305	1
Brugia malayi	nuclear receptor RXR	0.0234	0.5033	0.5033
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0444	1	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.012	0.2311	0.2204
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0034	0.0278	0.0074
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.005	0.066	0.0463
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0444	1	1
Brugia malayi	conserved hypotetical protein	0.0209	0.4437	0.4437
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0444	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.005	0.066	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0444	1	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0209	0.4437	0.432
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.005	0.066	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0444	1	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.005	0.066	0.0463
Echinococcus granulosus	ecdysone induced protein 78C	0.0444	1	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0209	0.4437	0.4437
Loa Loa (eye worm)	hypothetical protein	0.0444	1	1
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0154	0.3115	0.3115
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0209	0.4437	0.432
Loa Loa (eye worm)	hypothetical protein	0.0209	0.4437	0.4437
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0444	1	1
Loa Loa (eye worm)	hypothetical protein	0.0444	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0034	0.0278	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0444	1	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0154	0.3115	0.3115
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0444	1	1
Onchocerca volvulus		0.0089	0.1578	0.1578
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0444	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0444	1	1
Giardia lamblia	Histone acetyltransferase GCN5	0.0032	0.0235	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0209	0.4437	0.432
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0209	0.4437	0.4437
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0154	0.3115	0.297
Schistosoma mansoni	thyroid hormone receptor	0.0444	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0209	0.4437	0.432
Brugia malayi	orphan nuclear receptor NR2E1	0.0209	0.4437	0.4437
Loa Loa (eye worm)	hypothetical protein	0.0444	1	1
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0234	0.5033	0.4928
Mycobacterium ulcerans	aldehyde dehydrogenase	0.005	0.066	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0041	0.0447	0.0447
Schistosoma mansoni	thyroid hormone receptor	0.0444	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0444	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0234	0.5033	0.5033
Loa Loa (eye worm)	hypothetical protein	0.0234	0.5033	0.5033
Brugia malayi	Nuclear hormone receptor E75	0.0209	0.4437	0.4437
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0234	0.5033	0.4963
Schistosoma mansoni	retinoic acid receptor RXR	0.0444	1	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0209	0.4437	0.4359
Loa Loa (eye worm)	hypothetical protein	0.0415	0.9327	0.9327
Brugia malayi	nuclear receptor NHR-88	0.0209	0.4437	0.4437
Loa Loa (eye worm)	hypothetical protein	0.0415	0.9327	0.9327
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0444	1	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.005	0.066	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0209	0.4437	0.4437
Loa Loa (eye worm)	hypothetical protein	0.0209	0.4437	0.4437
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0444	1	1
Echinococcus granulosus	lysosomal alpha glucosidase	0.0154	0.3115	0.297
Loa Loa (eye worm)	hypothetical protein	0.0209	0.4437	0.4437
Loa Loa (eye worm)	hypothetical protein	0.0444	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0234	0.5033	0.4963
Schistosoma mansoni	nuclear receptor nhr-48	0.0209	0.4437	0.4359
Onchocerca volvulus		0.0209	0.4437	0.4437
Loa Loa (eye worm)	DR-78	0.0209	0.4437	0.4437
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0209	0.4437	0.432
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0444	1	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0034	0.0278	1
Onchocerca volvulus	Bile acid receptor homolog	0.0444	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0444	1	1
Loa Loa (eye worm)	hypothetical protein	0.0209	0.4437	0.4437
Brugia malayi	Raf kinase	0.0031	0.0206	0.0206
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0041	0.0447	0.0447
Brugia malayi	hypothetical protein	0.0217	0.463	0.463
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0035	0.0305	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0035	0.0305	0.0699
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0444	1	1
Schistosoma mansoni	nuclear receptor	0.0209	0.4437	0.4359
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0444	1	1
Entamoeba histolytica	acetyltransferase, GNAT family	0.0032	0.0235	0.8457
Trypanosoma brucei	glucosidase, putative	0.0034	0.0278	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0444	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0444	1	1
Loa Loa (eye worm)	acetyltransferase	0.012	0.2311	0.2311
Echinococcus granulosus	thyroid hormone receptor alpha	0.0209	0.4437	0.432
Brugia malayi	latrophilin 2 splice variant baaae	0.0028	0.0138	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0209	0.4437	0.4437
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0209	0.4437	0.432
Schistosoma mansoni	alpha-glucosidase	0.0132	0.2607	0.2504
Echinococcus multilocularis	FTZ F1 alpha	0.0444	1	1
Brugia malayi	tailless protein	0.0209	0.4437	0.4437
Loa Loa (eye worm)	hypothetical protein	0.0234	0.5033	0.5033
Brugia malayi	photoreceptor-specific nuclear receptor	0.0444	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.005	0.066	0.053
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0209	0.4437	0.4359
Schistosoma mansoni	nuclear receptor	0.0209	0.4437	0.4359
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0444	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0444	1	1
Toxoplasma gondii	aldehyde dehydrogenase	0.005	0.066	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0209	0.4437	0.4437
Loa Loa (eye worm)	hypothetical protein	0.0234	0.5033	0.5033
Loa Loa (eye worm)	hypothetical protein	0.0234	0.5033	0.5033
Loa Loa (eye worm)	hypothetical protein	0.0217	0.463	0.463
Echinococcus granulosus	nuclear receptor nhr 48	0.0209	0.4437	0.432
Loa Loa (eye worm)	hypothetical protein	0.0234	0.5033	0.5033
Echinococcus multilocularis	ecdysone induced protein 78C	0.0444	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0444	1	1
Schistosoma mansoni	nuclear hormone receptor	0.0444	1	1
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0034	0.0278	1
Loa Loa (eye worm)	hypothetical protein	0.0444	1	1
Echinococcus granulosus	FTZ F1 alpha	0.0444	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0444	1	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0034	0.0278	0.0278
Schistosoma mansoni	coup transcription factor	0.0444	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0444	1	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0022	0	0.5
Schistosoma mansoni	alpha-glucosidase	0.0132	0.2607	0.2504
Brugia malayi	ecdysone receptor	0.0209	0.4437	0.4437
Loa Loa (eye worm)	raf kinase	0.0031	0.0206	0.0206
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0444	1	1
Brugia malayi	nuclear receptor NHR-88	0.0444	1	1
Brugia malayi	nuclear receptor NHR-67	0.0209	0.4437	0.4437
Onchocerca volvulus		0.0217	0.463	0.463
Brugia malayi	Nuclear hormone receptor-like 1	0.0234	0.5033	0.5033
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0035	0.0305	0.0101
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0444	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0444	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0444	1	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0209	0.4437	0.4437
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0444	1	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0138	0.0138
Loa Loa (eye worm)	steroid hormone receptor	0.0444	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0444	1	1
Loa Loa (eye worm)	hypothetical protein	0.0209	0.4437	0.4437
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0444	1	1
Brugia malayi	acetyltransferase, GNAT family protein	0.012	0.2311	0.2311
Loa Loa (eye worm)	hypothetical protein	0.0209	0.4437	0.4437
Loa Loa (eye worm)	hypothetical protein	0.0209	0.4437	0.4437
Loa Loa (eye worm)	hypothetical protein	0.0209	0.4437	0.4437
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0209	0.4437	0.432
Brugia malayi	steroid hormone receptor	0.0444	1	1
Brugia malayi	hypothetical protein	0.0234	0.5033	0.5033
Schistosoma mansoni	zinc finger protein	0.0209	0.4437	0.4359
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0444	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0031	0.0206	0.0069
Loa Loa (eye worm)	nuclear hormone receptor	0.0209	0.4437	0.4437
Brugia malayi	Nuclear hormone receptor E75	0.0209	0.4437	0.4437
Mycobacterium ulcerans	aldehyde dehydrogenase	0.005	0.066	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0444	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0444	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0034	0.0278	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0444	1	1
Schistosoma mansoni	aldehyde dehydrogenase	0.005	0.066	0.053
Onchocerca volvulus		0.0209	0.4437	0.4437
Loa Loa (eye worm)	hypothetical protein	0.0209	0.4437	0.4437
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0444	1	1
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0209	0.4437	0.4437
Schistosoma mansoni	nuclear hormone receptor	0.0209	0.4437	0.4359
Plasmodium falciparum	histone acetyltransferase GCN5	0.0032	0.0235	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0444	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0444	1	1
Schistosoma mansoni	alpha glucosidase	0.0034	0.0278	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0447	0.0447
Brugia malayi	nuclear hormone receptor	0.0209	0.4437	0.4437
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0444	1	1
Brugia malayi	nuclear hormone receptor	0.0444	1	1
Loa Loa (eye worm)	hypothetical protein	0.0444	1	1
Leishmania major	alpha glucosidase II subunit, putative	0.0034	0.0278	0.422
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0234	0.5033	0.4928
Onchocerca volvulus		0.0444	1	1
Brugia malayi	hypothetical protein	0.0209	0.4437	0.4437
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0041	0.0447	0.0447

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.12 uM	Inhibition of CDK1/cyclinB	ChEMBL.	17303421

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

No external resources registered for this compound

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 440765