TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 793.073 | Formula: C42H64N8O5S
H donors: 2 H acceptors: 7 LogP: 5.32 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: C=C[C@]1(C)C[C@@H](OC(=O)CSC2CCN(CC2)C(=O)CCn2cnc3c2nc(N)nc3N2CCC(CC2)N(C)C)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1O)C)[C@@H]2C(=O)CC3
InChi: 1S/C42H64N8O5S/c1-8-40(4)23-31(41(5)26(2)9-16-42(27(3)36(40)54)17-10-30(51)35(41)42)55-33(53)24-56-29-13-20-48(21-14-29)32(52)15-22-50-25-44-34-37(45-39(43)46-38(34)50)49-18-11-28(12-19-49)47(6)7/h8,25-29,31,35-36,54H,1,9-24H2,2-7H3,(H2,43,45,46)/t26-,27+,31-,35-,36+,40-,41+,42+/m1/s1
InChiKey: XEZHOXDPHUIUDP-WWCRHKDRSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0178	0.0515
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0059	0.0228	0.0408
Brugia malayi	follicle stimulating hormone receptor	0.0229	0.155	0.4469
Trichomonas vaginalis	set domain proteins, putative	0.047	0.3434	1
Onchocerca volvulus		0.0475	0.3468	0.3798
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0178	0.0261
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0178	0.0261
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0073	0.0335	0.0966
Echinococcus granulosus	uridine 5' monophosphate synthase	0.013	0.0783	0.2051
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0178	0.0515
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0059	0.0228	0.0408
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0475	0.3468	1
Schistosoma mansoni	single-minded	0.0056	0.0205	0.0338
Brugia malayi	Melibiase family protein	0.0067	0.0287	0.0826
Schistosoma mansoni	orotidine 5'-phosphate decarboxylase	0.013	0.0783	0.2051
Mycobacterium ulcerans	orotidine 5'-phosphate decarboxylase	0.013	0.0783	0.205
Plasmodium vivax	orotidine 5'-phosphate decarboxylase, putative	0.013	0.0783	0.1713
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.01	0.0547	0.1351
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0475	0.3468	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0475	0.3468	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0067	0.0287	0.0581
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0475	0.3468	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0413	0.2988	0.8617
Entamoeba histolytica	hypothetical protein	0.0042	0.009	1
Echinococcus granulosus	thymidylate synthase	0.0475	0.3468	1
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0318	0.2249	0.639
Loa Loa (eye worm)	hypothetical protein	0.0322	0.2274	0.6558
Echinococcus multilocularis	uridine 5' monophosphate synthase	0.013	0.0783	0.2051
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0318	0.2249	0.6237
Brugia malayi	Ets-domain containing protein	0.0073	0.0335	0.0966
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0475	0.3468	1
Loa Loa (eye worm)	thymidylate synthase	0.0475	0.3468	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0067	0.0287	0.0581
Schistosoma mansoni	gabp alpha	0.0073	0.0335	0.0724
Toxoplasma gondii	melibiase subfamily protein	0.01	0.0547	0.0984
Brugia malayi	Fli-1 protein	0.0222	0.1494	0.4307
Brugia malayi	hypothetical protein	0.0123	0.0728	0.21
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0178	0.0261
Entamoeba histolytica	hypothetical protein	0.0042	0.009	1
Brugia malayi	Ets-domain containing protein	0.0073	0.0335	0.0966
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0475	0.3468	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0475	0.3468	1
Onchocerca volvulus		0.0059	0.0228	0.0155
Brugia malayi	Pre-SET motif family protein	0.0413	0.2988	0.8617
Brugia malayi	hypothetical protein	0.0042	0.009	0.0261
Echinococcus multilocularis	geminin	0.0196	0.1294	0.3565
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0174	0.1124	0.3241
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0318	0.2249	0.639
Toxoplasma gondii	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase	0.013	0.0783	0.1713
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.01	0.0547	0.1351
Echinococcus granulosus	histone lysine methyltransferase setb	0.0059	0.0228	0.0408
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.01	0.0547	0.1351
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0059	0.0228	0.0408
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0228	0.0658
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0318	0.2249	0.639
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0318	0.2249	0.3719
Echinococcus granulosus	geminin	0.0196	0.1294	0.3565
Trichomonas vaginalis	conserved hypothetical protein	0.0226	0.1527	0.3942
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0475	0.3468	1
Loa Loa (eye worm)	fli-1 protein	0.0222	0.1494	0.4307
Echinococcus multilocularis	thymidylate synthase	0.0475	0.3468	1
Onchocerca volvulus		0.047	0.3434	0.376
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.01	0.0547	0.1351
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0287	0.0826
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.01	0.0547	0.1351
Loa Loa (eye worm)	orotate phosphoribosyltransferase	0.013	0.0783	0.2258
Mycobacterium ulcerans	thymidylate synthase	0.0475	0.3468	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0178	0.0261
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0318	0.2249	0.5
Brugia malayi	hypoxia-induced factor 1	0.0174	0.1124	0.3241
Brugia malayi	thymidylate synthase	0.0475	0.3468	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0475	0.3468	1
Schistosoma mansoni	aryl hydrocarbon receptor	0.0056	0.0205	0.0338
Brugia malayi	hypothetical protein	0.0226	0.1527	0.4403
Schistosoma mansoni	hypothetical protein	0.0051	0.016	0.0207
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0178	0.0261
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.01	0.0547	0.1351
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0318	0.2249	0.5459
Brugia malayi	hypothetical protein	0.0189	0.1238	0.357
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0252	0.0728
Brugia malayi	Pre-SET motif family protein	0.0059	0.0228	0.0658
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0178	0.0261
Brugia malayi	PAS domain containing protein	0.0056	0.0205	0.059
Loa Loa (eye worm)	hypothetical protein	0.0189	0.1238	0.357
Echinococcus granulosus	GA binding protein alpha chain	0.0073	0.0335	0.0724
Echinococcus multilocularis	GA binding protein alpha chain	0.0073	0.0335	0.0724
Brugia malayi	Protein kinase domain containing protein	0.0436	0.3163	0.9121
Brugia malayi	orotate phosphoribosyltransferase family protein	0.013	0.0783	0.2258
Schistosoma mansoni	ets-related	0.0222	0.1494	0.4155
Schistosoma mansoni	hypothetical protein	0.0102	0.0562	0.1398
Onchocerca volvulus		0.1182	0.8983	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0059	0.0228	0.0408
Brugia malayi	bHLH-PAS transcription factor	0.0042	0.0091	0.0261
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0178	0.0261
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0226	0.1527	0.2771
Entamoeba histolytica	hypothetical protein	0.0042	0.009	1
Trypanosoma brucei	orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative	0.013	0.0783	0.0759
Schistosoma mansoni	hypothetical protein	0.0196	0.1294	0.3565
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0059	0.0228	0.0408
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.01	0.0547	0.1351
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0057	0.0211	0.0357
Loa Loa (eye worm)	camk/mapkapk/mnk protein kinase	0.0436	0.3163	0.9121
Entamoeba histolytica	hypothetical protein	0.0042	0.009	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0059	0.0228	0.0408
Echinococcus multilocularis	transfer RNA-Lys	0.0042	0.0091	0.0001
Schistosoma mansoni	hypothetical protein	0.0196	0.1294	0.3565
Echinococcus granulosus	single minded 2	0.0042	0.0091	0.0001
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0229	0.155	0.4469

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 1.72 mg kg-1	Antibacterial activity against methicillin-susceptible Staphylococcus aureus Smith infected iv dosed mouse 1 hr after inoculation	ChEMBL.	18511280
MIC (functional)	= 0.032 ug ml-1	Antibacterial activity against Streptococcus pyogenes ATCC12344	ChEMBL.	18511280
MIC (functional)	= 0.063 ug ml-1	Antibacterial activity against penicillin-susceptible Streptococcus pneumoniae ATCC49619	ChEMBL.	18511280
MIC (functional)	= 0.063 ug ml-1	Antibacterial activity against penicillin-resistant Streptococcus pneumoniae KT2524	ChEMBL.	18511280
MIC (functional)	= 0.063 ug ml-1	Antibacterial activity against Moraxella catarrhalis K1209	ChEMBL.	18511280
MIC (functional)	= 0.125 ug ml-1	Antibacterial activity against vancomycin-resistant Enterococcus faecium KU1778	ChEMBL.	18511280
MIC (functional)	= 0.25 ug ml-1	Antibacterial activity against methicillin-susceptible Staphylococcus aureus Smith	ChEMBL.	18511280
MIC (functional)	= 0.25 ug ml-1	Antibacterial activity against methicillin-resistant Staphylococcus aureus KMP9	ChEMBL.	18511280
MIC (functional)	= 2 ug ml-1	Antibacterial activity against Haemophilus influenzae TH13	ChEMBL.	18511280

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: CHEMBL255276

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 508617