TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 473.626 | Formula: C29H31NO3S
H donors: 0 H acceptors: 0 LogP: 7.02 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)sc(c2c1ccc(cc1)OCCN1CCCCC1)c1ccccc1OC
InChi: 1S/C29H31NO3S/c1-31-23-14-15-25-27(20-23)34-29(24-8-4-5-9-26(24)32-2)28(25)21-10-12-22(13-11-21)33-19-18-30-16-6-3-7-17-30/h4-5,8-15,20H,3,6-7,16-19H2,1-2H3
InChiKey: ALLWYNNQMHUNLY-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	isocitrate dehydrogenase 1 (NADP+), soluble	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Neospora caninum	Isocitrate dehydrogenase-like protein, related	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei gambiense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	Mitochondrial NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania donovani	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	Mitochondrial NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Babesia bovis	isocitrate dehydrogenase, NADP-dependent family protein	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Toxoplasma gondii	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	Isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma cruzi	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Toxoplasma gondii	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium berghei	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	C terminus of cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium knowlesi	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Neospora caninum	hypothetical protein	Get druggable targets OG5_127057	All targets in OG5_127057
Theileria parva	isocitrate dehydrogenase (NADP+), putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania braziliensis	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma japonicum	ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania infantum	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania mexicana	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium yoelii	isocitrate dehydrogenase, NADP-dependent	Get druggable targets OG5_127057	All targets in OG5_127057
Loa Loa (eye worm)	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma congolense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei gambiense	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium yoelii	isocitrate dehydrogenase, NADP-dependent, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	N terminus of cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma congolense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	trypanothione reductase	0.0063	0.084	1
Plasmodium vivax	thioredoxin reductase, putative	0.0063	0.084	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0022	0.0033	0.0392
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0022	0.0033	0.0392
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0022	0.0033	0.0392
Trypanosoma brucei	trypanothione reductase	0.0063	0.084	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0063	0.084	0.084
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0022	0.0033	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0063	0.084	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0022	0.0033	0.0392
Onchocerca volvulus		0.002	0	0.5
Echinococcus multilocularis	geminin	0.0205	0.3597	0.3597
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0022	0.0033	0.5
Mycobacterium tuberculosis	Probable oxidoreductase	0.0022	0.0033	0.0392
Onchocerca volvulus		0.002	0	0.5
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0022	0.0033	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.078	0.9284
Echinococcus granulosus	geminin	0.0205	0.3597	0.3597
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0022	0.0033	0.0392
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0022	0.0033	0.5
Loa Loa (eye worm)	hypothetical protein	0.0118	0.19	0.19
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0033	0.0392
Schistosoma mansoni	calcium-activated potassium channel	0.0533	1	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0033	0.0392
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0022	0.0033	0.0033
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0033	0.0392
Toxoplasma gondii	NADPH-glutathione reductase	0.0022	0.0033	0.0392
Trypanosoma cruzi	trypanothione reductase, putative	0.0022	0.0033	0.0392
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0022	0.0033	0.5
Echinococcus multilocularis	small conductance calcium activated potassium	0.0533	1	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0022	0.0033	0.0392
Plasmodium falciparum	glutathione reductase	0.0063	0.084	1
Loa Loa (eye worm)	hypothetical protein	0.0208	0.3666	0.3666
Onchocerca volvulus		0.002	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0533	1	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0022	0.0033	0.0033
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0022	0.0033	0.0392
Plasmodium falciparum	thioredoxin reductase	0.0063	0.084	1
Trichomonas vaginalis	mercuric reductase, putative	0.0022	0.0033	1
Onchocerca volvulus		0.002	0	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.3597	0.3597
Onchocerca volvulus		0.002	0	0.5
Schistosoma mansoni	hypothetical protein	0.0041	0.0408	0.0408
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0033	0.0392
Brugia malayi	glutathione reductase	0.0063	0.084	1
Onchocerca volvulus		0.002	0	0.5
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0022	0.0033	0.0392
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.002	0	0.5
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0022	0.0033	0.0392
Toxoplasma gondii	thioredoxin reductase	0.0063	0.084	1
Schistosoma mansoni	hypothetical protein	0.0205	0.3597	0.3597
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0033	0.0392
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.078	0.9284
Plasmodium falciparum	thioredoxin reductase	0.0022	0.0033	0.0392
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0022	0.0033	0.0392
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0022	0.0033	0.0392
Trichomonas vaginalis	glutathione reductase, putative	0.0022	0.0033	1
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0022	0.0033	0.0392
Loa Loa (eye worm)	hypothetical protein	0.0187	0.3249	0.3249
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0022	0.0033	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0408	0.0408
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0022	0.0033	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0022	0.0033	0.0392
Loa Loa (eye worm)	hypothetical protein	0.006	0.078	0.078
Treponema pallidum	NADH oxidase	0.0022	0.0033	0.5
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0022	0.0033	0.0392
Loa Loa (eye worm)	glutathione reductase	0.0063	0.084	0.084
Onchocerca volvulus		0.002	0	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.078	0.078
Schistosoma mansoni	calcium-activated potassium channel	0.0395	0.731	0.731
Brugia malayi	Thioredoxin reductase	0.0063	0.084	1
Onchocerca volvulus		0.002	0	0.5
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0022	0.0033	0.0392
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0022	0.0033	0.0033
Plasmodium falciparum	glutathione reductase	0.0022	0.0033	0.0392
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0063	0.084	0.084
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0022	0.0033	0.0392
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0022	0.0033	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0063	0.084	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0022	0.0033	0.0392
Schistosoma mansoni	hypothetical protein	0.0533	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0408	0.4859
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0022	0.0033	0.0392
Loa Loa (eye worm)	thioredoxin reductase	0.0063	0.084	0.084
Plasmodium vivax	glutathione reductase, putative	0.0063	0.084	1
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0022	0.0033	0.0392
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0022	0.0033	0.0392

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 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)	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)	18.3564 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	35.4813 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)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
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: CHEMBL1716911

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 1483238