TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 486.542 | Formula: C26H22N4O4S
H donors: 3 H acceptors: 6 LogP: 3.56 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: OCc1cnc(c2c1Cc1c(SCC(=O)Nc3cccc(c3)O)nc(nc1O2)c1ccccc1)C
InChi: 1S/C26H22N4O4S/c1-15-23-20(17(13-31)12-27-15)11-21-25(34-23)29-24(16-6-3-2-4-7-16)30-26(21)35-14-22(33)28-18-8-5-9-19(32)10-18/h2-10,12,31-32H,11,13-14H2,1H3,(H,28,33)
InChiKey: FNIRMPRTXPXXKQ-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	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	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
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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
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 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
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
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 japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	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
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
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
Toxoplasma gondii	heat shock protein HSP90	0.007	0.2336	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.6566	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1515	0.1515
Trypanosoma cruzi	heat shock protein 85, putative	0.007	0.2336	1
Trypanosoma cruzi	heat shock protein 85, putative	0.007	0.2336	1
Schistosoma mansoni	endoplasmin	0.007	0.2336	0.2336
Entamoeba histolytica	hypothetical protein	0.0043	0.0846	0.362
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0055	0.153	0.5
Trypanosoma brucei	heat shock protein 90, putative	0.007	0.2336	1
Schistosoma mansoni	hypothetical protein	0.0043	0.0846	0.0846
Entamoeba histolytica	heat shock protein 90, putative	0.007	0.2336	1
Trypanosoma cruzi	Heat shock protein 83, putative	0.007	0.2336	1
Loa Loa (eye worm)	endoplasmin	0.007	0.2336	0.3558
Trypanosoma brucei	heat shock protein, putative	0.007	0.2336	1
Plasmodium vivax	heat shock protein 86, putative	0.007	0.2336	1
Trichomonas vaginalis	heat shock protein, putative	0.007	0.2336	1
Schistosoma mansoni	endoplasmin	0.007	0.2336	0.2336
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1515	0.1515
Trypanosoma brucei	heat shock protein, putative	0.007	0.2336	1
Echinococcus granulosus	heat shock protein 90	0.0055	0.153	0.153
Brugia malayi	Endoplasmin precursor	0.007	0.2336	0.3558
Entamoeba histolytica	hypothetical protein	0.0043	0.0846	0.362
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Trichomonas vaginalis	endoplasmin, putative	0.0043	0.0806	0.345
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1515	0.2308
Trypanosoma brucei	heat shock protein, putative	0.007	0.2336	1
Echinococcus multilocularis	endoplasmin	0.0055	0.153	0.153
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0055	0.153	0.153
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0055	0.153	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1515	0.1515
Plasmodium falciparum	heat shock protein 90	0.007	0.2336	1
Trypanosoma brucei	heat shock protein, putative	0.007	0.2336	1
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Schistosoma mansoni	heat shock protein	0.007	0.2336	0.2336
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Trypanosoma brucei	heat shock protein, putative	0.007	0.2336	1
Plasmodium vivax	endoplasmin, putative	0.007	0.2336	1
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Entamoeba histolytica	heat shock protein 90, putative	0.007	0.2336	1
Echinococcus granulosus	heat shock protein	0.007	0.2336	0.2336
Echinococcus granulosus	endoplasmin	0.0055	0.153	0.153
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0846	0.0846
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1515	0.1515
Trypanosoma cruzi	heat shock protein 85, putative	0.007	0.2336	1
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Echinococcus multilocularis	heat shock protein 90	0.0055	0.153	0.153
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1515	0.1515
Treponema pallidum	heat shock protein 90	0.0055	0.153	0.5
Brugia malayi	MH2 domain containing protein	0.0144	0.6566	1
Trypanosoma brucei	heat shock protein 90, putative	0.007	0.2336	1
Trichomonas vaginalis	heat shock protein, putative	0.0055	0.153	0.655
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.007	0.2336	1
Trichomonas vaginalis	heat shock protein, putative	0.0043	0.0806	0.345
Brugia malayi	heat shock protein 90	0.007	0.2336	0.3558
Toxoplasma gondii	heat shock protein 90, putative	0.007	0.2336	1
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0846	0.0846
Schistosoma mansoni	heat shock protein	0.007	0.2336	0.2336
Echinococcus multilocularis	heat shock protein	0.007	0.2336	0.2336
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0055	0.153	0.655
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0055	0.153	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.0846	0.362
Brugia malayi	hypothetical protein	0.0043	0.0846	0.1288
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0055	0.153	0.655
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Mycobacterium ulcerans	heat shock protein 90	0.0055	0.153	0.5
Echinococcus granulosus	heat shock protein 90	0.007	0.2336	0.2336
Trichomonas vaginalis	heat shock protein, putative	0.0055	0.153	0.655
Trypanosoma cruzi	heat shock protein 85, putative	0.0055	0.153	0.655
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1515	0.1515
Trypanosoma brucei	heat shock protein, putative	0.007	0.2336	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0846	0.0846
Trypanosoma brucei	heat shock protein, putative	0.007	0.2336	1
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Plasmodium falciparum	endoplasmin, putative	0.0043	0.0806	0.345
Trichomonas vaginalis	heat shock protein, putative	0.0055	0.153	0.655
Trypanosoma brucei	heat shock protein, putative	0.007	0.2336	1
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1515	0.1515
Loa Loa (eye worm)	heat shock protein 90	0.007	0.2336	0.3558
Entamoeba histolytica	hypothetical protein	0.0043	0.0846	0.362
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.6566	1
Trypanosoma cruzi	heat shock protein 90, putative	0.007	0.2336	1
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Echinococcus multilocularis	heat shock protein 90	0.007	0.2336	0.2336
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1515	0.2308
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Trypanosoma brucei	Heat shock protein 83, putative	0.007	0.2336	1
Leishmania major	heat shock protein 83-1	0.007	0.2336	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0041	0.0714	0.3058

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.8356 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)	5.8048 uM	PubChem BioAssay. Nrf2 qHTS screen for inhibitors: Nrf2 A549 ARE-Fluc Confirmation Assay for Hit Validation. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.9125 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	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)	11.2202 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)	12.5893 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)	16.3601 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5962 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)	= 25.1189 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.081 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)	32.6294 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 (binding)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 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
Homo sapiens	ChEMBL23
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: CHEMBL1543642

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 1404707