TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 414.541 | Formula: C21H22N2O3S2
H donors: 0 H acceptors: 3 LogP: 3.17 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(/N=C/1\SC2C(N1Cc1ccccc1)CS(=O)(=O)C2)CCc1ccccc1
InChi: 1S/C21H22N2O3S2/c24-20(12-11-16-7-3-1-4-8-16)22-21-23(13-17-9-5-2-6-10-17)18-14-28(25,26)15-19(18)27-21/h1-10,18-19H,11-15H2/b22-21-
InChiKey: SKMQESPWVCRPOH-DQRAZIAOSA-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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	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 japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, 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 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 granulosus	guanine nucleotide binding protein Gs 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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) 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
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
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
Plasmodium vivax	NIMA-related protein kinase (Pfnek-1), putative	0.0078	0.2718	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0022	0.0561	0.0561
Brugia malayi	Protein kinase domain containing protein	0.0068	0.2316	0.6394
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0068	0.2316	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0029	0.0818	0.2257
Echinococcus multilocularis	neuropeptide receptor A26	0.0266	1	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0015	0.027	0.0992
Echinococcus granulosus	thioredoxin glutathione reductase	0.0022	0.0561	0.0561
Entamoeba histolytica	protein kinase domain containing protein	0.0068	0.2316	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.7611	1
Echinococcus multilocularis	neuropeptide s receptor	0.0266	1	1
Schistosoma mansoni	hypothetical protein	0.0205	0.7611	1
Echinococcus multilocularis	tumor protein p63	0.0165	0.6064	0.6064
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0009	0.0059	0.0164
Echinococcus granulosus	neuropeptide receptor A26	0.0266	1	1
Echinococcus multilocularis	geminin	0.0205	0.7611	0.7611
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0055	0.1843	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1842	0.5084
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0009	0.0059	0.0059
Entamoeba histolytica	hypothetical protein	0.0068	0.2316	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0818	0.2128
Onchocerca volvulus		0.0115	0.4164	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0008	0	0.5
Giardia lamblia	Kinase, NEK	0.0078	0.2718	1
Schistosoma mansoni	hypothetical protein	0.0009	0.0059	0.0078
Treponema pallidum	NADH oxidase	0.0008	0	0.5
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0014	0.0249	0.0249
Trypanosoma cruzi	trypanothione reductase, putative	0.0022	0.055	0.2375
Loa Loa (eye worm)	glutathione reductase	0.0022	0.055	0.1377
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0008	0	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1842	0.5002
Giardia lamblia	Kinase, NEK	0.0078	0.2718	1
Onchocerca volvulus		0.0024	0.0638	0.0947
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1842	0.242
Brugia malayi	latrophilin 2 splice variant baaae	0.002	0.0467	0.1288
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0015	0.027	0.0354
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1842	0.1842
Plasmodium vivax	thioredoxin reductase, putative	0.0022	0.055	0.2024
Trichomonas vaginalis	STE family protein kinase	0.0078	0.2718	0.6529
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.005	0.1629	0.8837
Brugia malayi	Pre-SET motif family protein	0.0015	0.027	0.0745
Echinococcus multilocularis	dual specificity	0.0068	0.2316	0.2316
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0029	0.0818	0.2128
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0008	0	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0009	0.0059	0.0059
Plasmodium vivax	SET domain protein, putative	0.0015	0.027	0.0992
Entamoeba histolytica	protein kinase, putative	0.0068	0.2316	0.5
Mycobacterium tuberculosis	Probable dehydrogenase	0.005	0.1629	0.8837
Echinococcus granulosus	geminin	0.0205	0.7611	0.7611
Mycobacterium tuberculosis	Probable oxidoreductase	0.0055	0.1843	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0009	0.0059	0.0059
Leishmania major	trypanothione reductase	0.0022	0.055	0.2375
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0068	0.2316	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1842	0.242
Schistosoma mansoni	serine/threonine protein kinase	0.0068	0.2316	0.3043
Plasmodium vivax	glutathione reductase, putative	0.0022	0.055	0.2024
Schistosoma mansoni	hypothetical protein	0.0009	0.0059	0.0078
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0068	0.2316	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.027	0.059
Brugia malayi	Pre-SET motif family protein	0.0101	0.3623	1
Schistosoma mansoni	hypothetical protein	0.002	0.0467	0.0613
Plasmodium falciparum	NIMA related kinase 1	0.0078	0.2718	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0015	0.027	0.027
Brugia malayi	Thioredoxin reductase	0.0022	0.055	0.1519
Loa Loa (eye worm)	thioredoxin reductase	0.0022	0.055	0.1377
Trypanosoma brucei	trypanothione reductase	0.0022	0.055	0.2375
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0009	0.0059	0.0059
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0008	0	0.5
Echinococcus granulosus	GPCR family 2	0.0009	0.0059	0.0059
Plasmodium falciparum	glutathione reductase	0.0022	0.055	0.2024
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1842	0.1842
Echinococcus multilocularis	GPCR, family 2	0.0009	0.0059	0.0059
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0008	0	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1842	0.1842
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0055	0.1843	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0101	0.3623	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.005	0.1629	0.8837
Loa Loa (eye worm)	hypothetical protein	0.002	0.0467	0.1143
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0015	0.027	0.0354
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0022	0.055	0.2985
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0015	0.027	0.0354
Trichomonas vaginalis	set domain proteins, putative	0.0115	0.4164	1
Echinococcus granulosus	dual specificity	0.0068	0.2316	0.2316
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1842	0.242
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.005	0.1629	0.8837
Toxoplasma gondii	NIMA-related protein kinase NIMA1	0.0078	0.2718	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.005	0.1629	0.8837
Giardia lamblia	Kinase, NEK	0.0078	0.2718	1
Entamoeba histolytica	protein kinase, putative	0.0068	0.2316	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0638	0.1625
Brugia malayi	Latrophilin receptor protein 2	0.0009	0.0059	0.0164
Loa Loa (eye worm)	hypothetical protein	0.0067	0.2289	0.6258
Mycobacterium tuberculosis	Probable reductase	0.005	0.1629	0.8837
Echinococcus granulosus	histone lysine methyltransferase setb	0.0015	0.027	0.027
Trichomonas vaginalis	AGC family protein kinase	0.0078	0.2718	0.6529
Loa Loa (eye worm)	hypothetical protein	0.0067	0.2289	0.6258
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0068	0.2316	0.6333
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0008	0	0.5
Echinococcus granulosus	tumor protein p63	0.0165	0.6064	0.6064
Toxoplasma gondii	thioredoxin reductase	0.0022	0.055	0.2024
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0068	0.2316	1
Brugia malayi	glutathione reductase	0.0022	0.055	0.1519
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0015	0.027	0.0354
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0015	0.027	0.027
Schistosoma mansoni	cellular tumor antigen P53	0.0024	0.0638	0.0839
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0055	0.1843	1
Schistosoma mansoni	hypothetical protein	0.0009	0.0059	0.0078
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1842	0.1842
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0029	0.0818	0.2257
Schistosoma mansoni	hypothetical protein	0.0009	0.0059	0.0078
Plasmodium falciparum	thioredoxin reductase	0.0022	0.055	0.2024

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.636 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)	6.3096 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)	11.6891 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)	29.0929 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)	32.6427 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	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: CHEMBL3189915

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 1874521