TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 402.855 | Formula: C18H15ClN4O3S
H donors: 0 H acceptors: 4 LogP: 2.8 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(/N=c/1\sccn1Cc1ccccc1Cl)COC(=O)c1cnc(cn1)C
InChi: 1S/C18H15ClN4O3S/c1-12-8-21-15(9-20-12)17(25)26-11-16(24)22-18-23(6-7-27-18)10-13-4-2-3-5-14(13)19/h2-9H,10-11H2,1H3/b22-18-
InChiKey: PZGFXQFYYVMZBD-PYCFMQQDSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references
Homo sapiens	polymerase (DNA directed) iota	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.2766	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	0.1908
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.2766	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.2766	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	0.2766	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.2766	0.3348
Echinococcus granulosus	dna polymerase eta	0.0023	0.2766	0.3151
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.2766	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	0.1908
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.8869	1
Echinococcus granulosus	dna polymerase kappa	0.0023	0.2766	0.3151
Trichomonas vaginalis	helicase, putative	0.0008	0.0542	0.1908
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.2766	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.2766	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	0.1908
Trypanosoma brucei	unspecified product	0.0016	0.1725	0.55
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	0.2766	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.2766	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.7362	0.7362
Schistosoma mansoni	DNA polymerase IV / kappa	0.0007	0.0452	0.0452
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0651	0.0651
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.2766	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.1725	0.55
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.1725	0.55
Echinococcus multilocularis	dna polymerase kappa	0.0023	0.2766	0.3151
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	0.2766	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	0.1908
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0936	0.07
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.2766	1
Trypanosoma brucei	unspecified product	0.0016	0.1725	0.55
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0542	0.1908
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	0.1908
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	0.1908
Trypanosoma brucei	unspecified product	0.0023	0.2766	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.2766	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.7362	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.7362	1
Brugia malayi	CXXC zinc finger family protein	0.0035	0.4403	0.5718
Echinococcus granulosus	cpg binding protein	0.0037	0.4688	0.6015
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.2766	1
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0542	0.1908
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	0.2766	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.7362	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.7362	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	0.1908
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0956	0.0453
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0956	0.0453
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.2766	1
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0956	0.0728
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0127	0.0127
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.2766	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	0.2766	0.2766
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.2766	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	0.1908
Echinococcus multilocularis	dna polymerase eta	0.0023	0.2766	0.3151
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	0.2766	0.3348
Leishmania major	DNA polymerase kappa, putative	0.0023	0.2766	1
Echinococcus multilocularis	cpg binding protein	0.0037	0.4688	0.6015
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	0.2766	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.7362	1
Schistosoma mansoni	cpg binding protein	0.0035	0.4403	0.4403
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	0.2766	1
Mycobacterium ulcerans	DNA polymerase IV	0.0023	0.2766	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	0.1908
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	0.1908
Leishmania major	DNA polymerase eta, putative	0.0023	0.2766	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	0.2766	0.3348
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	0.2766	1
Onchocerca volvulus		0.0035	0.4403	0.5
Plasmodium falciparum	DNA repair protein REV1, putative	0.0007	0.0452	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.1725	0.55
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.2766	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	0.1908
Loa Loa (eye worm)	hypothetical protein	0.0023	0.2766	0.3348
Plasmodium vivax	DNA repair protein REV1, putative	0.0007	0.0452	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.4403	0.5718
Schistosoma mansoni	cpg binding protein	0.0037	0.4688	0.4688
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	0.2766	0.3151
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.7362	0.7362
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0542	0.1908
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	0.2766	0.3151
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	0.2766	0.5
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0023	0.2766	0.2766
Giardia lamblia	DINP protein human, muc B family	0.0023	0.2766	1
Schistosoma mansoni	DNA polymerase eta	0.0023	0.2766	0.2766
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	0.2766	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	0.2766	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	0.1908
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.7362	0.7362
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	0.1908
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0542	0.1908
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	0.2766	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.7362	1
Schistosoma mansoni	cpg binding protein	0.0037	0.4688	0.4688

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	4.4668 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 8.9125 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	9.285 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	10 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	= 100 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL3210841

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 1890290