TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 424.47 | Formula: C17H17FN4O4S2
H donors: 1 H acceptors: 5 LogP: 1.84 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)CSc1nnc(s1)NC(=O)C1CC(=O)N(C1)c1ccc(cc1)F
InChi: 1S/C17H17FN4O4S2/c1-2-26-14(24)9-27-17-21-20-16(28-17)19-15(25)10-7-13(23)22(8-10)12-5-3-11(18)4-6-12/h3-6,10H,2,7-9H2,1H3,(H,19,20,25)
InChiKey: ZAUFAUQAUULBCJ-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references
Homo sapiens	phosphatidylinositol-5-phosphate 4-kinase, type II, alpha	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K00889 1-phosphatidylinositol-4-phosphate 5-kinase [EC2.7.1.68], putative	Get druggable targets OG5_131617	All targets in OG5_131617
Echinococcus multilocularis	phosphatidylinositol 5 phosphate 4 kinase type 2	Get druggable targets OG5_131617	All targets in OG5_131617
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Onchocerca volvulus		Get druggable targets OG5_131617	All targets in OG5_131617
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131617	All targets in OG5_131617
Echinococcus granulosus	phosphatidylinositol 5 phosphate 4 kinase type 2	Get druggable targets OG5_131617	All targets in OG5_131617
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	Get druggable targets OG5_131617	All targets in OG5_131617
Loa Loa (eye worm)	pip kinase 2	Get druggable targets OG5_131617	All targets in OG5_131617
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	Get druggable targets OG5_131617	All targets in OG5_131617
Brugia malayi	Pip kinase protein 2	Get druggable targets OG5_131617	All targets in OG5_131617

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Trypanosoma brucei	phosphatidylinositol phosphate kinase alpha	phosphatidylinositol-5-phosphate 4-kinase, type II, alpha	406 aa	341 aa	32.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0335	0.042
Brugia malayi	MH2 domain containing protein	0.0144	0.7205	0.7205
Echinococcus granulosus	phosphatidylinositol phosphate 5 kinase type III	0.0016	0.0318	0.0318
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.0723	1
Toxoplasma gondii	phosphatidylinositol-4-phosphate 5-Kinase	0.0016	0.0318	0.5
Echinococcus granulosus	dna polymerase kappa	0.0023	0.0723	0.0723
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.0723	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0723	0.5
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0016	0.0318	0.0318
Leishmania major	DNA polymerase kappa, putative	0.0023	0.0723	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0335	0.042
Echinococcus multilocularis	dna polymerase eta	0.0023	0.0723	0.0723
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0723	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.7205	0.7205
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0723	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.0723	0.5
Schistosoma mansoni	DNA polymerase eta	0.0023	0.0723	0.0723
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0723	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.0335	0.042
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.0723	0.5
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.0723	1
Onchocerca volvulus		0.0196	1	0.5
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.0723	0.0723
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0723	0.0723
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0723	0.0723
Echinococcus multilocularis	phosphatidylinositol phosphate 5 kinase type III	0.0016	0.0318	0.0318
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0723	1
Toxoplasma gondii	phosphatidylinositol-4-phosphate 5-kinase	0.0016	0.0318	0.5
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.0723	1
Leishmania major	DNA polymerase eta, putative	0.0023	0.0723	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.0723	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.0723	0.0723
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0723	1
Trypanosoma brucei	unspecified product	0.0016	0.0335	0.042
Echinococcus granulosus	Phosphatidylinositol 4 phosphate 5 kinase type 1	0.0016	0.0318	0.0318
Echinococcus granulosus	dna polymerase eta	0.0023	0.0723	0.0723
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.0723	0.0723
Brugia malayi	FYVE finger-containing phosphoinositide kinase, putative	0.0016	0.0318	0.0318
Schistosoma mansoni	phosphatidylinositol-4-phosphate-5-kinaseputativ e	0.0016	0.0318	0.0318
Plasmodium vivax	hypothetical protein, conserved	0.0016	0.0318	0.5
Echinococcus multilocularis	Phosphatidylinositol 4 phosphate 5 kinase type 1	0.0016	0.0318	0.0318
Echinococcus multilocularis	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0196	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0723	1
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0196	1	1
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.0723	0.0723
Loa Loa (eye worm)	FYVE zinc finger family protein	0.0016	0.0318	0.0318
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0723	1
Loa Loa (eye worm)	FYVE finger-containing phosphoinositide kinase	0.0016	0.0318	0.0318
Trypanosoma brucei	unspecified product	0.0016	0.0335	0.042
Trypanosoma brucei	unspecified product	0.0023	0.0723	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0723	1
Loa Loa (eye worm)	pip kinase 2	0.0196	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0723	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.0723	0.0723
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	0.0723	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0723	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0723	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0723	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.0723	0.0723
Echinococcus granulosus	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0196	1	1
Brugia malayi	Pip kinase protein 1	0.0016	0.0318	0.0318
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0723	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.0723	1
Loa Loa (eye worm)	hypothetical protein	0.0196	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0723	1
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type I	0.0016	0.0318	0.0318
Plasmodium vivax	phosphatidylinositol-4-phosphate 5-kinase, putative	0.0016	0.0318	0.5
Plasmodium falciparum	phosphatidylinositol-4-phosphate 5-kinase	0.0016	0.0318	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.0723	1
Toxoplasma gondii	phosphatidylinositol-4-phosphate 5-Kinase	0.0016	0.0318	0.5
Loa Loa (eye worm)	pip kinase 1	0.0016	0.0318	0.0318
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.0723	1
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0196	1	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.0723	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.7205	0.7205
Giardia lamblia	DINP protein human, muc B family	0.0023	0.0723	1
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0016	0.0318	0.0318
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.0723	0.0723

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.2589 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	14.7157 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS for Inhibitors of PI5P4K: Confirmation in Primary Assay. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	32.6427 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	63.0957 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	ChEMBL23

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: CHEMBL1736165

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 1561704