TDR Targets

Basic information

Technical information

TDR Targets ID: 422604
Name: [(1S,2R,3S,4S,6R,7S)-1-[3-(diethylamino)-3-ox opropyl]-4-ethenyl-3-hydroxy-2,4,7,8-tetramet hyl-11-oxo-6-bicyclo[5.3.1]undecanyl] 2-(3-am inophenyl)sulfanylacetate
MW: 572.799 | Formula: C32H48N2O5S
H donors: 2 H acceptors: 4 LogP: 5.41 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CCN(C(=O)CC[C@@]12CCC([C@@](C2=O)(C)[C@@H](C[C@@]([C@H]([C@@H]1C)O)(C)C=C)OC(=O)CSc1cccc(c1)N)C)CC
InChi: 1S/C32H48N2O5S/c1-8-30(6)19-25(39-27(36)20-40-24-13-11-12-23(33)18-24)31(7)21(4)14-16-32(29(31)38,22(5)28(30)37)17-15-26(35)34(9-2)10-3/h8,11-13,18,21-22,25,28,37H,1,9-10,14-17,19-20,33H2,2-7H3/t21?,22-,25+,28-,30+,31-,32-/m0/s1
InChiKey: KWXSZHKYQJTUTH-KBEFDYOPSA-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

[(1S,2R,3S,4S,6R,7S)-1-[3-(diethylamino)-3-oxo-propyl]-3-hydroxy-2,4,7,8-tetramethyl-11-oxo-4-vinyl-6-bicyclo[5.3.1]undecanyl] 2-(3-aminophenyl)sulfanylacetate
2-[(3-aminophenyl)thio]acetic acid [(1S,2R,3S,4S,6R,7S)-1-[3-(diethylamino)-3-oxopropyl]-3-hydroxy-2,4,7,8-tetramethyl-11-oxo-4-vinyl-6-bicyclo[5.3.1]undecanyl] ester
[(1S,2R,3S,4S,6R,7S)-1-[3-(diethylamino)-3-oxo-propyl]-4-ethenyl-3-hydroxy-2,4,7,8-tetramethyl-11-oxo-6-bicyclo[5.3.1]undecanyl] 2-(3-aminophenyl)sulfanylethanoate
2-[(3-aminophenyl)thio]acetic acid [(1S,2R,3S,4S,6R,7S)-1-[3-(diethylamino)-3-keto-propyl]-3-hydroxy-11-keto-2,4,7,8-tetramethyl-4-vinyl-6-bicyclo[5.3.1]undecanyl] ester
[(1S,2R,3S,4S,6R,7S)-1-(3-diethylamino-3-oxopropyl)-4-ethenyl-3-hydroxy-2,4,7,8-tetramethyl-11-oxo-6-bicyclo[5.3.1]undecanyl] 2-(3-aminophenyl)sulfanylacetate
[(1S,2R,3S,4S,6R,7S)-1-(3-diethylamino-3-oxo-propyl)-3-hydroxy-2,4,7,8-tetramethyl-11-oxo-4-vinyl-6-bicyclo[5.3.1]undecanyl] 2-(3-aminophenyl)sulfanylacetate
2-[(3-aminophenyl)thio]acetic acid [(1S,2R,3S,4S,6R,7S)-1-(3-diethylamino-3-oxopropyl)-3-hydroxy-2,4,7,8-tetramethyl-11-oxo-4-vinyl-6-bicyclo[5.3.1]undecanyl] ester
2-[(3-aminophenyl)thio]acetic acid [(1S,2R,3S,4S,6R,7S)-1-(3-diethylamino-3-keto-propyl)-3-hydroxy-11-keto-2,4,7,8-tetramethyl-4-vinyl-6-bicyclo[5.3.1]undecanyl] ester
[(1S,2R,3S,4S,6R,7S)-1-(3-diethylamino-3-oxo-propyl)-4-ethenyl-3-hydroxy-2,4,7,8-tetramethyl-11-oxo-6-bicyclo[5.3.1]undecanyl] 2-(3-aminophenyl)sulfanylethanoate

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
Echinococcus granulosus	apoptotic protease activating factor 1	0.006	0.1154	0.3182
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0027	0.0272	0.0272
Schistosoma mansoni	inhibitor of apoptosis protein	0.0132	0.3044	1
Mycobacterium ulcerans	short chain dehydrogenase	0.0027	0.0272	0.0247
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0397	1	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0181	0.0181
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0027	0.0272	0.0247
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0089	0.1917	0.6268
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0027	0.0272	0.0247
Chlamydia trachomatis	oxoacy-ACP reductase	0.0027	0.0272	0.0247
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0027	0.0272	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0027	0.0272	0.0247
Mycobacterium ulcerans	short chain dehydrogenase	0.0027	0.0272	0.0247
Onchocerca volvulus		0.0027	0.0272	0.0318
Mycobacterium tuberculosis	Possible oxidoreductase	0.0027	0.0272	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0272	0.0817
Mycobacterium tuberculosis	Probable oxidoreductase	0.0027	0.0272	0.0272
Leishmania major	3-oxoacyl-ACP reductase, putative	0.0027	0.0272	1
Mycobacterium ulcerans	20-beta-hydroxysteroid dehydrogenase FabG3	0.0027	0.0272	0.0247
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0027	0.0272	0.0247
Mycobacterium ulcerans	short chain dehydrogenase	0.0027	0.0272	0.0247
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0181	0.0156
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0027	0.0272	0.0247
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.1917	0.5936
Trypanosoma brucei	beta-ketoacyl-ACP reductase	0.0027	0.0272	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0181	0.0156
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0397	1	1
Mycobacterium tuberculosis	Probable dehydrogenase/reductase	0.0027	0.0272	0.0272
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0027	0.0272	0.0247
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0181	0.0181
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0027	0.0272	1
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] reductase, putative	0.0027	0.0272	0.0247
Echinococcus granulosus	inhibitor of apoptosis protein	0.0132	0.3044	1
Echinococcus granulosus	caspase 2	0.006	0.1154	0.3182
Echinococcus multilocularis	caspase 2	0.006	0.1154	0.3182
Mycobacterium leprae	POSSIBLE OXIDOREDUCTASE	0.0027	0.0272	0.0093
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0181	0.0156
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0025	0.0025
Brugia malayi	Cytochrome P450 family protein	0.0026	0.0244	0.0222
Brugia malayi	hypothetical protein	0.006	0.1154	0.3399
Mycobacterium ulcerans	short chain dehydrogenase	0.0027	0.0272	0.0247
Onchocerca volvulus		0.0027	0.0272	0.0318
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0132	0.3044	1
Mycobacterium leprae	3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE FABG1 (3-KETOACYL-ACYL CARRIER PROTEIN REDUCTASE) (MYCOLIC ACID BIOSYNTHESIS A PROTEI	0.0027	0.0272	0.0093
Mycobacterium tuberculosis	Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase)	0.0027	0.0272	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0181	0.0516
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0397	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0181	0.0156
Loa Loa (eye worm)	hypothetical protein	0.006	0.1154	0.3739
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0027	0.0272	0.0817
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0181	0.0516
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0027	0.0272	1
Onchocerca volvulus		0.006	0.1154	0.3399
Loa Loa (eye worm)	cytochrome P450 family protein	0.0026	0.0244	0.0726
Mycobacterium ulcerans	3-oxoacyl-ACP reductase	0.0027	0.0272	0.0247
Mycobacterium ulcerans	short chain dehydrogenase	0.0027	0.0272	0.0247
Mycobacterium ulcerans	short chain dehydrogenase	0.0027	0.0272	0.0247
Mycobacterium tuberculosis	Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase)	0.0027	0.0272	0.0272
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0397	1	1
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0027	0.0272	0.0272
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0027	0.0272	0.0247
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0027	0.0272	0.0247
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0132	0.3044	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0027	0.0272	0.0247
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0397	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.1917	0.5936
Schistosoma mansoni	hypothetical protein	0.0132	0.3044	1
Mycobacterium ulcerans	3-alpha-hydroxysteroid dehydrogenase	0.0027	0.0272	0.0247
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0132	0.3044	1
Leishmania major	pteridine reductase 1	0.0027	0.0272	1
Trichomonas vaginalis	hypothetical protein	0.0397	1	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0089	0.1917	0.5936
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0027	0.0272	0.0247
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0089	0.1917	0.6065
Leishmania major	oxidoreductase-like protein	0.0027	0.0272	1
Schistosoma mansoni	caspase-7 (C14 family)	0.006	0.1154	0.3182
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0027	0.0272	0.0272
Onchocerca volvulus	Deterin homolog	0.0132	0.3044	1
Loa Loa (eye worm)	hypothetical protein	0.0132	0.3044	1
Loa Loa (eye worm)	oxidoreductase	0.0027	0.0272	0.0817
Loa Loa (eye worm)	retinol dehydrogenase 12	0.0027	0.0272	0.0817
Mycobacterium ulcerans	short chain dehydrogenase	0.0027	0.0272	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0181	0.0516
Mycobacterium tuberculosis	Possible oxidoreductase	0.0027	0.0272	0.0272
Mycobacterium ulcerans	short chain dehydrogenase	0.0027	0.0272	0.0247
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0181	0.0156
Mycobacterium ulcerans	short chain dehydrogenase	0.0027	0.0272	0.0247
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0181	0.0156
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0089	0.1917	0.5936
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0027	0.0272	0.0247
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0027	0.0272	0.5
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0027	0.0272	0.5
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0027	0.0272	0.0247
Mycobacterium ulcerans	3-ketoacyl-ACP reductase	0.0027	0.0272	0.0247
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0089	0.1917	0.5936
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.1917	0.5936
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0027	0.0272	0.5
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0181	0.0156
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0397	1	1
Onchocerca volvulus		0.0132	0.3044	1
Schistosoma mansoni	hypothetical protein	0.006	0.1154	0.3182
Echinococcus multilocularis	apoptotic protease activating factor 1	0.006	0.1154	0.3182
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0132	0.3044	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.1154	0.3739
Plasmodium falciparum	3-oxoacyl-[acyl-carrier-protein] reductase	0.0027	0.0272	0.0247
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0027	0.0272	0.0247
Loa Loa (eye worm)	hypothetical protein	0.0132	0.3044	1
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0397	1	1
Mycobacterium ulcerans	oxidoreductase	0.0027	0.0272	0.0247
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0027	0.0272	0.0318
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0027	0.0272	0.0318
Mycobacterium ulcerans	short chain dehydrogenase	0.0027	0.0272	0.0247
Mycobacterium ulcerans	short chain dehydrogenase	0.0027	0.0272	0.0247
Brugia malayi	Cell death protein 3 precursor	0.006	0.1154	0.3399
Mycobacterium ulcerans	short chain dehydrogenase	0.0027	0.0272	0.0247
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0132	0.3044	1
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0132	0.3044	1
Onchocerca volvulus	Cell death protein 3 homolog	0.006	0.1154	0.3399
Trypanosoma brucei	pteridine reductase 1	0.0027	0.0272	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0089	0.1917	0.5936
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0181	0.0156
Trypanosoma brucei	oxidoreductase-like protein	0.0027	0.0272	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 4 ug ml-1	Antibacterial activity against Streptococcus pneumoniae A9585 after 24 hrs	ChEMBL.	17156897
MIC (functional)	= 32 ug ml-1	Antibacterial activity against Staphylococcus aureus A15090 after 24 hrs	ChEMBL.	17156897

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: CHEMBL228053
PubChem: 16111944

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 422604