TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 383.389 | Formula: C22H18LiNO3S
H donors: 0 H acceptors: 3 LogP: 4.34 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: [O-]C(=O)[C@@H]1CSc2n1c(=O)cc(c2C1CC1)Cc1cccc2c1cccc2.[Li+]
InChi: 1S/C22H19NO3S.Li/c24-19-11-16(10-15-6-3-5-13-4-1-2-7-17(13)15)20(14-8-9-14)21-23(19)18(12-27-21)22(25)26;/h1-7,11,14,18H,8-10,12H2,(H,25,26);/q;+1/p-1/t18-;/m0./s1
InChiKey: JOQXHNZJPVGSQL-FERBBOLQSA-M

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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0301	0.0133
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0085	0.0973	0.472
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0094	0.1117	0.1705
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Plasmodium vivax	topoisomerase I, putative	0.0185	0.2502	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Brugia malayi	PAS domain containing protein	0.0048	0.041	0.1054
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0085	0.0973	0.472
Trypanosoma brucei	unspecified product	0.0034	0.0202	0.048
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0094	0.1117	0.5418
Mycobacterium ulcerans	hypothetical protein	0.0156	0.2061	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0301	0.0717
Brugia malayi	glutathione reductase	0.0037	0.0248	0.0447
Mycobacterium tuberculosis	Probable oxidoreductase	0.0094	0.1117	0.5418
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0318	0.0176
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0301	0.0133
Schistosoma mansoni	aryl hydrocarbon receptor	0.0048	0.041	0.0285
Onchocerca volvulus		0.0232	0.3224	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.014	0.182	0.3978
Toxoplasma gondii	thioredoxin reductase	0.0037	0.0248	0.0503
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0042	0.0318	0.0757
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Echinococcus granulosus	DNA topoisomerase 1	0.0185	0.2502	0.2417
Giardia lamblia	Fructose-bisphosphate aldolase	0.0286	0.4052	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0038	0.0256	0.0145
Loa Loa (eye worm)	Ras protein let-60	0.0056	0.054	0.1543
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.014	0.1817	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Trypanosoma cruzi	DNA topoisomerase IB, large subunit, putative	0.0138	0.1794	0.3912
Leishmania major	mitochondrial DNA polymerase beta	0.0296	0.4198	1
Brugia malayi	hypoxia-induced factor 1	0.0147	0.1934	0.6771
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0296	0.4198	1
Toxoplasma gondii	DNA topoisomerase I, putative	0.0185	0.2502	1
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0147	0.1934	0.6771
Echinococcus granulosus	dna polymerase kappa	0.0041	0.0301	0.0191
Trypanosoma brucei	DNA topoisomerase type IB small subunit	0.0046	0.0391	0.0932
Leishmania major	DNA topoisomerase IB, large subunit	0.0138	0.1794	0.4272
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0037	0.0248	0.1205
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0457	0.0527
Trichomonas vaginalis	ras-dva small GTPase, putative	0.0056	0.054	0.0638
Loa Loa (eye worm)	hypothetical protein	0.016	0.2123	0.748
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Toxoplasma gondii	hypothetical protein	0.0048	0.0411	0.1188
Trypanosoma brucei	DNA polymerase IV, putative	0.0034	0.0202	0.048
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0085	0.0973	0.472
Schistosoma mansoni	microtubule-associated protein tau	0.0676	1	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0296	0.4198	1
Trichomonas vaginalis	dexras1, putative	0.0056	0.054	0.0638
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Leishmania major	trypanothione reductase	0.0037	0.0248	0.0591
Loa Loa (eye worm)	DNA topoisomerase I	0.0185	0.2502	0.8903
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0151	0.0081
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0094	0.1117	0.5418
Onchocerca volvulus		0.0035	0.0221	0.0297
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0038	0.0256	0.0128
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0301	0.0133
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0286	0.4052	1
Schistosoma mansoni	DNA topoisomerase type I	0.0185	0.2502	0.2404
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Echinococcus multilocularis	ras gtpase	0.0056	0.054	0.0417
Loa Loa (eye worm)	glutathione reductase	0.0037	0.0248	0.0447
Leishmania major	DNA topoisomerase type IB small subunit	0.0046	0.0391	0.0932
Brugia malayi	hypothetical protein	0.016	0.2123	0.748
Trypanosoma brucei	DNA polymerase kappa, putative	0.0031	0.0151	0.0359
Loa Loa (eye worm)	hypothetical protein	0.0056	0.054	0.1543
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0156	0.2061	1
Plasmodium vivax	glutathione reductase, putative	0.0037	0.0248	0.0503
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0318	0.0176
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Trypanosoma brucei	DNA polymerase kappa, putative	0.0041	0.0301	0.0717
Treponema pallidum	fructose-bisphosphate aldolase	0.0286	0.4052	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0031	0.0151	0.0359
Brugia malayi	bHLH-PAS transcription factor	0.0035	0.0221	0.0345
Plasmodium falciparum	topoisomerase I	0.0185	0.2502	1
Echinococcus multilocularis	dna polymerase kappa	0.0041	0.0301	0.0174
Plasmodium vivax	thioredoxin reductase, putative	0.0037	0.0248	0.0503
Echinococcus multilocularis	transfer RNA-Lys	0.0035	0.0221	0.0093
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0041	0.0301	0.0133
Trypanosoma cruzi	DNA topoisomerase type IB small subunit, putative	0.0046	0.0391	0.0362
Mycobacterium tuberculosis	Probable reductase	0.0085	0.0973	0.472
Schistosoma mansoni	DNA topoisomerase type I	0.0138	0.1794	0.1686
Schistosoma mansoni	single-minded	0.0048	0.041	0.0285
Trypanosoma brucei	DNA topoisomerase IB, large subunit	0.0138	0.1794	0.4272
Brugia malayi	Ras-related protein R-Ras2	0.0056	0.054	0.1543
Brugia malayi	DNA topoisomerase I	0.0185	0.2502	0.8903
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0286	0.4052	1
Brugia malayi	Thioredoxin reductase	0.0037	0.0248	0.0447
Schistosoma mansoni	DNA topoisomerase type I	0.0138	0.1794	0.1686
Trichomonas vaginalis	set domain proteins, putative	0.0232	0.3224	0.7792
Brugia malayi	polk-prov protein	0.0031	0.0151	0.0081
Echinococcus granulosus	single minded 2	0.0035	0.0221	0.011
Trichomonas vaginalis	GTP-binding protein rit, putative	0.0056	0.054	0.0638
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.014	0.1817	0.8675
Brugia malayi	Ras protein let-60	0.0056	0.054	0.1543
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0085	0.0973	0.472
Mycobacterium ulcerans	DNA polymerase IV	0.0041	0.0301	0.0435
Echinococcus multilocularis	DNA topoisomerase 1	0.0185	0.2502	0.2404
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0042	0.0318	0.0176
Brugia malayi	Pre-SET motif family protein	0.0204	0.2794	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.014	0.182	0.4335
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.2794	1
Trichomonas vaginalis	rap1 and, putative	0.0056	0.054	0.0638
Echinococcus multilocularis	microtubule associated protein 2	0.0676	1	1
Trypanosoma brucei	trypanothione reductase	0.0037	0.0248	0.0591
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.014	0.182	0.4335
Loa Loa (eye worm)	thioredoxin reductase	0.0037	0.0248	0.0447
Mycobacterium ulcerans	DNA polymerase IV	0.0041	0.0301	0.0435
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0296	0.4198	1
Echinococcus granulosus	ras gtpase	0.0056	0.054	0.0433
Trichomonas vaginalis	ral, putative	0.0056	0.054	0.0638
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0085	0.0973	0.472
Trypanosoma brucei	DNA polymerase IV, putative	0.0041	0.0301	0.0717
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.014	0.1817	0.8817
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0129	0.0017
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0286	0.4052	1
Trichomonas vaginalis	rheb, putative	0.0056	0.054	0.0638

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 8	Inhibition of P pilus biogenesis in Escherichia coli HB101/pPAP5 assessed as agglutination of erythrocytes at 1.8 mM	ChEMBL.	18499455
Activity (functional)	= 45 %	Inhibition of pili-dependent biofilm formation of Escherichia coli HB101/pPAP5 at 400 uM	ChEMBL.	18499455
Activity (functional)	= 45 %	Inhibition of pili-dependent biofilm formation of Escherichia coli HB101/pPAP5 at 400 uM	ChEMBL.	18499455
Activity (binding)	= 71 %	Binding affinity to Escherichia coli PapD relative to control	ChEMBL.	18499455
Activity (binding)	= 71 %	Binding affinity to Escherichia coli PapD relative to control	ChEMBL.	18499455

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL261105

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 510325