TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 505.602 | Formula: C25H32FN3O5S
H donors: 2 H acceptors: 4 LogP: 3.42 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: C/C=C/c1ccc2c(c1)O[C@H](CN(C(=O)Nc1cccc(c1)F)C)[C@@H](CN(S2(=O)=O)[C@H](CO)C)C
InChi: 1S/C25H32FN3O5S/c1-5-7-19-10-11-24-22(12-19)34-23(17(2)14-29(18(3)16-30)35(24,32)33)15-28(4)25(31)27-21-9-6-8-20(26)13-21/h5-13,17-18,23,30H,14-16H2,1-4H3,(H,27,31)/b7-5+/t17-,18+,23-/m1/s1
InChiKey: PICQTSXUFYQQHP-ZPXOVLSXSA-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
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.0277	0.0389
Mycobacterium ulcerans	oxidoreductase	0.0054	0.0504	0.0623
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.01	0.011
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0277	0.0236
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0277	0.0264
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0107	0.1235	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.01	0.011
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.01	0.5
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0107	0.1235	1
Echinococcus multilocularis		0.0054	0.0504	0.3835
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.01	0.0141
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0277	0.0389
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.01	0.011
Mycobacterium ulcerans	dehydrogenase	0.0054	0.0504	0.0623
Trichomonas vaginalis	esterase, putative	0.0038	0.0277	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.01	0.0053
Brugia malayi	beta-lactamase family protein	0.0038	0.0277	0.0236
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0277	0.0335
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0054	0.0504	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0277	0.5
Loa Loa (eye worm)	GATA zinc finger family protein	0.0021	0.0049	0.0036
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0054	0.0504	0.0623
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0277	0.4388
Mycobacterium ulcerans	hypothetical protein	0.0025	0.01	0.011
Plasmodium vivax	hypothetical protein	0.0021	0.0049	0.0725
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0054	0.0504	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.0277	0.0389
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0277	0.0264
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0277	0.5377
Schistosoma mansoni	amine oxidase	0.0054	0.0504	0.3835
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0054	0.0504	1
Schistosoma mansoni	amine oxidase	0.0054	0.0504	0.3835
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0054	0.0504	0.3835
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0277	0.5
Onchocerca volvulus		0.0038	0.0277	0.0229
Onchocerca volvulus	CoRest homolog	0.0744	1	1
Mycobacterium tuberculosis	Possible oxidoreductase	0.0054	0.0504	0.0706
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.01	0.011
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.0277	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1235	0.1222
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0277	0.0335
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0054	0.0504	0.0706
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.01	0.011
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0054	0.0504	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0014	0.002
Plasmodium vivax	hypothetical protein, conserved	0.0054	0.0504	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0049	0.0036
Onchocerca volvulus		0.0038	0.0277	0.0229
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0277	0.0389
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0277	0.1924
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.0277	0.0389
Plasmodium falciparum	protoporphyrinogen oxidase	0.0054	0.0504	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.01	0.5
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.0277	0.0389
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0107	0.1235	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.005	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0277	0.0264
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0536	0.7137	1
Echinococcus granulosus	REST corepressor 3	0.0021	0.005	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0277	0.0264
Brugia malayi	beta-lactamase	0.0038	0.0277	0.0236
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0277	0.0389
Mycobacterium ulcerans	monoamine oxidase	0.0054	0.0504	0.0623
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0277	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.01	0.011
Onchocerca volvulus		0.0025	0.01	0.0051
Leishmania major	hypothetical protein, conserved	0.0038	0.0277	0.4388
Loa Loa (eye worm)	hypothetical protein	0.006	0.0582	0.0568
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0277	0.0335
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.01	0.0141
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0054	0.0504	0.3835
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.01	0.011
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0241	0.3073	0.4306
Loa Loa (eye worm)	hypothetical protein	0.0025	0.01	0.0086
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0277	0.5
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0504	0.0491
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.01	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0054	0.0504	1
Onchocerca volvulus		0.0113	0.1312	0.1269
Mycobacterium ulcerans	lipase LipD	0.0038	0.0277	0.0335
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0277	0.5
Brugia malayi	beta-lactamase family protein	0.0038	0.0277	0.0236
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0277	0.1924
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0054	0.0504	0.3835
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0054	0.0504	1
Brugia malayi	Myb-like DNA-binding domain containing protein	0.0723	0.9709	1
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0054	0.0504	1
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0277	0.4388
Toxoplasma gondii	histone lysine-specific demethylase	0.0054	0.0504	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0277	0.1924
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0054	0.0504	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.01	0.0086
Onchocerca volvulus		0.0038	0.0277	0.0229
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0277	0.0335
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0504	0.0491
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0277	0.1924
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.01	0.0053
Leishmania major	UDP-galactopyranose mutase	0.0054	0.0504	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.0277	0.0389
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0277	0.0264
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.059	0.7882	1
Brugia malayi	hypothetical protein	0.0054	0.0504	0.0471
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0054	0.0504	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0277	0.0264
Brugia malayi	amine oxidase, flavin-containing family protein	0.006	0.0582	0.0551
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.01	0.0053
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0054	0.0504	1
Echinococcus multilocularis	rest corepressor (corest) protein	0.0021	0.005	0.0001
Schistosoma mansoni	zinc finger protein	0.0021	0.005	0.0001
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0277	0.5
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1235	0.1222
Loa Loa (eye worm)	hypothetical protein	0.0025	0.01	0.0086
Brugia malayi	SWIRM domain containing protein	0.0113	0.1312	0.1307
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0277	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0049	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0113	0.1312	0.13
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0277	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0723	0.9709	0.9709
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.059	0.7882	1
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.0277	0.0389

Activities

No activities found for this compound.

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: CHEMBL2144310

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 1704814