TDR Targets

Basic information

Technical information

TDR Targets ID: 1396799
Name: T5260251
MW: 253.708 | Formula: C10H8ClN3OS
H donors: 1 H acceptors: 3 LogP: 2.41 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cn1)C(=O)Nc1scc(n1)C
InChi: 1S/C10H8ClN3OS/c1-6-5-16-10(13-6)14-9(15)7-2-3-8(11)12-4-7/h2-5H,1H3,(H,13,14,15)
InChiKey: BOFMSSVMYZHIJJ-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

ZINC02620595

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	Niemann-Pick disease, type C1	Starlite/ChEMBL	No references
Homo sapiens	RAB9A, member RAS oncogene family	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma mansoni	niemann-pick C1 (NPC1)	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	ko:K07003 Niemann Pick type C1, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Entamoeba histolytica	Niemann-Pick C1 protein, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Brugia malayi	Niemann-Pick C1 protein precursor	Get druggable targets OG5_128206	All targets in OG5_128206

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %
Plasmodium falciparum	ras-related protein Rab-5B	RAB9A, member RAS oncogene family	201 aa	165 aa	30.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0048	0.0011	0.0011
Schistosoma mansoni	serine/threonine protein kinase	0.0459	0.093	0.3586
Echinococcus granulosus	expressed conserved protein	0.0112	0.0152	0.0152
Echinococcus multilocularis	axis inhibition protein axin	0.0459	0.0929	0.0929
Echinococcus multilocularis	expressed conserved protein	0.0112	0.0152	0.0152
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0459	0.0929	0.0929
Brugia malayi	CHE-14 protein	0.0051	0.0017	0.0065
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.0459	0.093	0.3558
Schistosoma mansoni	axis inhibition protein axin	0.0459	0.0929	0.3582
Echinococcus multilocularis	sterol regulatory element binding protein	0.0051	0.0017	0.0017
Plasmodium falciparum	glycogen synthase kinase 3	0.0048	0.0011	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0459	0.0929	1
Echinococcus multilocularis	protein kinase shaggy	0.0048	0.0011	0.0011
Schistosoma mansoni	hypothetical protein	0.0049	0.0013	0.0049
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0459	0.0929	1
Trichomonas vaginalis	conserved hypothetical protein	0.0459	0.0929	1
Trypanosoma brucei	protein kinase, putative	0.0048	0.0011	0.5
Entamoeba histolytica	protein kinase domain containing protein	0.0048	0.0011	0.0122
Echinococcus multilocularis	axis inhibition protein axin	0.0459	0.0929	0.0929
Echinococcus multilocularis	protein dispatched 1	0.0058	0.0033	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0169	0.0609
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0459	0.0929	0.3582
Schistosoma mansoni	z-protein (S1r protein)	0.0459	0.0929	0.3582
Loa Loa (eye worm)	hypothetical protein	0.0459	0.0929	0.3554
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0048	0.0011	0.5
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0459	0.0929	0.3582
Trichomonas vaginalis	conserved hypothetical protein	0.0459	0.0929	1
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	0.0283	0.0283
Schistosoma mansoni	patched 1	0.0051	0.0017	0.0065
Echinococcus multilocularis	regulator of G protein signaling	0.1204	0.2592	0.2592
Schistosoma mansoni	axis inhibition protein axin	0.0459	0.0929	0.3582
Echinococcus granulosus	Niemann Pick C1 protein	0.017	0.0283	0.0283
Echinococcus granulosus	Protein patched homolog 1	0.0051	0.0017	0.0017
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0459	0.0929	0.3554
Loa Loa (eye worm)	hypothetical protein	0.0459	0.0929	0.3554
Echinococcus granulosus	axis inhibition protein axin	0.0459	0.0929	0.0929
Echinococcus multilocularis	protein patched	0.0051	0.0017	0.0017
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0459	0.0929	0.0929
Echinococcus granulosus	axis inhibition protein axin	0.0459	0.0929	0.0929
Schistosoma mansoni	regulator of G protein signaling	0.0459	0.0929	0.3582
Echinococcus multilocularis	regulator of G protein signaling 3	0.1204	0.2592	0.2592
Loa Loa (eye worm)	hypothetical protein	0.0459	0.0929	0.3554
Giardia lamblia	Kinase, CMGC GSK	0.0048	0.0011	0.5
Brugia malayi	PXA domain containing protein	0.0459	0.0929	0.3582
Entamoeba histolytica	hypothetical protein	0.0459	0.0929	1
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0121	0.0173	0.0666
Trichomonas vaginalis	conserved hypothetical protein	0.0459	0.0929	1
Echinococcus granulosus	regulator of G protein signaling 7	0.0459	0.0929	0.0929
Schistosoma mansoni	serine/threonine protein kinase	0.0459	0.093	0.3586
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0459	0.0929	0.3582
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0459	0.0929	0.0929
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.0017	0.0062
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0048	0.0011	0.0044
Echinococcus granulosus	protein kinase shaggy	0.0048	0.0011	0.0011
Echinococcus multilocularis	regulator of G protein signaling 7	0.0459	0.0929	0.0929
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0979	0.2091	0.2091
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0017	0.0022
Schistosoma mansoni	serine/threonine protein kinase	0.0459	0.093	0.3586
Echinococcus granulosus	beta-adrenergic receptor kinase	0.0459	0.093	0.093
Schistosoma mansoni	hypothetical protein	0.0049	0.0013	0.0049
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.0169	0.0169
Loa Loa (eye worm)	hypothetical protein	0.0459	0.0929	0.3554
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0459	0.0929	0.3582
Brugia malayi	hypothetical protein	0.0459	0.0929	0.3582
Brugia malayi	Niemann-Pick C1 protein precursor	0.0119	0.0169	0.065
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0051	0.0017	0.0022
Echinococcus multilocularis	beta adrenergic receptor kinase	0.0459	0.093	0.093
Entamoeba histolytica	protein kinase, putative	0.0048	0.0011	0.0122
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0048	0.0011	0.0011
Brugia malayi	hypothetical protein	0.0459	0.0929	0.3582
Entamoeba histolytica	protein kinase domain containing protein	0.0048	0.0011	0.0122
Echinococcus granulosus	regulator of G protein signaling 7	0.0459	0.0929	0.0929
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.0459	0.093	0.3586
Echinococcus granulosus	regulator of G protein signaling 3	0.1204	0.2592	0.2592
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0048	0.0011	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0459	0.0929	1
Onchocerca volvulus		0.0048	0.0011	0.5
Entamoeba histolytica	hypothetical protein	0.0459	0.0929	1
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.0459	0.093	0.3558
Brugia malayi	intracellular kinase	0.0048	0.0011	0.0044
Trichomonas vaginalis	conserved hypothetical protein	0.0459	0.0929	1
Brugia malayi	regulator of G-protein signaling rgs-7	0.1204	0.2592	1
Brugia malayi	PXA domain containing protein	0.0459	0.0929	0.3582
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0119	0.0169	0.1816
Echinococcus multilocularis	regulator of G protein signaling 3	0.1204	0.2592	0.2592
Echinococcus granulosus	regulator of G protein signaling 3	0.1204	0.2592	0.2592
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0459	0.0929	0.3582
Schistosoma mansoni	regulator of G protein signaling	0.1204	0.2592	1
Schistosoma mansoni	regulator of G protein signaling	0.0459	0.0929	0.3582
Entamoeba histolytica	hypothetical protein	0.0459	0.0929	1
Loa Loa (eye worm)	hypothetical protein	0.0459	0.0929	0.3554
Schistosoma mansoni	hypothetical protein	0.0049	0.0013	0.0049
Loa Loa (eye worm)	hypothetical protein	0.1204	0.2592	1
Giardia lamblia	Kinase, CMGC GSK	0.0048	0.0011	0.5
Echinococcus granulosus	Regulator of G protein signaling 20	0.0459	0.0929	0.0929
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0043	0.0121
Brugia malayi	regulator of G-protein signaling egl-10	0.0459	0.0929	0.3582
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.0169	0.0169
Echinococcus granulosus	sterol regulatory element binding protein	0.0051	0.0017	0.0017
Echinococcus multilocularis	regulator of G protein signaling 7	0.0459	0.0929	0.0929
Loa Loa (eye worm)	PXA domain-containing protein	0.0459	0.0929	0.3554
Schistosoma mansoni	regulator of G protein signaling	0.0459	0.0929	0.3582
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0048	0.0011	0.5
Loa Loa (eye worm)	RGS-3 protein	0.0459	0.0929	0.3554
Brugia malayi	A-kinase anchor protein 10, precursor	0.0459	0.0929	0.3582
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0048	0.0011	0.5
Schistosoma mansoni	regulator of G protein signaling	0.1204	0.2592	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0013	0.0049

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 3.9811 um	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 4.4668 um	PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.8048 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	11.6891 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)	18.3489 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143]	ChEMBL.	No reference
Potency (functional)	18.3489 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	26.8545 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL1538585

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1396799