TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 441.515 | Formula: C24H24FNO4S
H donors: 0 H acceptors: 2 LogP: 4.71 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CC(N1CC(COCc2ccccc2)Oc2c([S+]1(=O)[O-])c(F)ccc2)c1ccccc1
InChi: 1S/C24H24FNO4S/c1-18(20-11-6-3-7-12-20)26-15-21(17-29-16-19-9-4-2-5-10-19)30-23-14-8-13-22(25)24(23)31(26,27)28/h2-14,18,21H,15-17H2,1H3
InChiKey: JAYAOTAXOVCWBV-UHFFFAOYSA-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

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 polyketide synthase Pks15	0.0021	0.0091	0.0221
Schistosoma mansoni	hypothetical protein	0.0031	0.0286	0.0187
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0377	0.3166
Mycobacterium ulcerans	polyketide synthase	0.0051	0.0692	0.581
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0048	0.0626	0.152
Schistosoma mansoni	hypothetical protein	0.0524	1	1
Brugia malayi	Muscleblind-like protein	0.0308	0.5739	1
Onchocerca volvulus		0.0089	0.144	0.9553
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.005	0.0661	0.1606
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0453	0.0355
Brugia malayi	beta-lactamase family protein	0.0035	0.0377	0.049
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.01	0.1657	0.1572
Loa Loa (eye worm)	hypothetical protein	0.0034	0.036	0.0459
Brugia malayi	MH2 domain containing protein	0.0125	0.2152	0.3637
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0377	0.3166
Schistosoma mansoni	hypothetical protein	0.0034	0.036	0.0262
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0043	0.0524	0.4398
Echinococcus granulosus	PHD finger protein rhinoceros	0.0031	0.0286	0.0187
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0051	0.0692	0.581
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0377	0.0916
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0051	0.0692	0.581
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0673	0.1015
Brugia malayi	Bromodomain containing protein	0.0031	0.0286	0.0328
Mycobacterium leprae	Polyketide synthase Pks13	0.0077	0.1191	1
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0077	0.1191	0.2893
Echinococcus granulosus	muscleblind protein	0.0308	0.5739	0.5695
Entamoeba histolytica	hypothetical protein	0.0039	0.0453	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0041	0.0495	0.4155
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0048	0.0626	0.0931
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0054	0.0755	0.6337
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0031	0.0286	0.0187
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0377	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0125	0.2152	0.3637
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0377	0.0916
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0413	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0377	0.049
Loa Loa (eye worm)	hypothetical protein	0.0086	0.1378	0.2266
Brugia malayi	beta-lactamase	0.0035	0.0377	0.049
Echinococcus multilocularis	muscleblind protein 1	0.0308	0.5739	0.5695
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0051	0.0692	0.581
Brugia malayi	photoreceptor-specific nuclear receptor	0.0269	0.4982	0.8658
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0043	0.0524	0.1272
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0051	0.0692	0.1681
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0377	0.3166
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0051	0.0692	0.1681
Mycobacterium ulcerans	thioesterase TesA	0.0043	0.0524	0.4398
Brugia malayi	jmjC domain containing protein	0.0037	0.0413	0.0553
Entamoeba histolytica	hypothetical protein	0.0039	0.0453	0.5
Brugia malayi	beta-lactamase family protein	0.0035	0.0377	0.049
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0033	0.0338	0.2574
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0051	0.0692	0.1049
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0054	0.0755	0.6337
Echinococcus multilocularis	peregrin	0.0031	0.0286	0.0187
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0377	0.5
Brugia malayi	PHD-finger family protein	0.0031	0.0286	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0308	0.5739	1
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0377	0.3166
Loa Loa (eye worm)	jmjC domain-containing protein	0.0037	0.0413	0.0553
Mycobacterium ulcerans	thioesterase	0.0043	0.0524	0.4398
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0018	0.003	0.0073
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0377	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0377	0.5
Brugia malayi	hypothetical protein	0.0039	0.0453	0.0624
Mycobacterium ulcerans	polyketide synthase Pks9	0.0034	0.035	0.2941
Giardia lamblia	PHD finger protein 15	0.0031	0.0286	0.5
Onchocerca volvulus		0.0035	0.0377	0.1971
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0377	0.049
Loa Loa (eye worm)	hypothetical protein	0.005	0.0673	0.1015
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0673	0.1015
Echinococcus multilocularis	lysine specific demethylase 5A	0.0037	0.0413	0.0315
Onchocerca volvulus		0.0035	0.0377	0.1971
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0031	0.0286	0.0187
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0054	0.0755	0.1833
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0377	0.3166
Schistosoma mansoni	hypothetical protein	0.0039	0.0453	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0377	0.049
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0034	0.035	0.2941
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0051	0.0692	0.581
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.005	0.0661	0.1606
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0051	0.0692	0.581
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.036	0.0459
Echinococcus granulosus	lysine specific demethylase 5A	0.0037	0.0413	0.0315
Loa Loa (eye worm)	hypothetical protein	0.0308	0.5739	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0453	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0125	0.2152	0.3637
Plasmodium falciparum	phd finger protein, putative	0.0031	0.0286	0.5
Loa Loa (eye worm)	hypothetical protein	0.0269	0.4982	0.8658
Loa Loa (eye worm)	jmjC domain-containing protein	0.0063	0.0928	0.1467
Entamoeba histolytica	hypothetical protein	0.0039	0.0453	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0029	0.0257	0.0623
Onchocerca volvulus		0.0035	0.0377	0.1971
Mycobacterium ulcerans	polyketide synthase Pks13	0.0077	0.1191	1
Schistosoma mansoni	jumonji domain containing protein	0.008	0.1252	0.1162
Toxoplasma gondii	PHD-finger domain-containing protein	0.0031	0.0286	0.1652
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0054	0.0755	0.6337
Toxoplasma gondii	PHD-finger domain-containing protein	0.0031	0.0286	0.1652
Loa Loa (eye worm)	acyl carrier protein	0.0024	0.0147	0.0082
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0377	0.0916
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0377	0.0916
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0377	0.3166
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0377	0.049
Echinococcus granulosus	peregrin	0.0031	0.0286	0.0187
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0377	0.049
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0377	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0054	0.0755	0.1833
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0037	0.0408	0.0991
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.0413	0.0315
Echinococcus granulosus	jumonji domain containing protein	0.0043	0.0522	0.0425
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0377	0.5
Onchocerca volvulus		0.0048	0.0626	0.3746
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0453	0.0355
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0377	0.0916
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0248	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0377	0.049
Loa Loa (eye worm)	fatty acid synthase	0.0051	0.0679	0.1025
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.4118	1
Mycobacterium ulcerans	polyketide synthase	0.0054	0.0755	0.6337
Brugia malayi	jmjC domain containing protein	0.01	0.1657	0.2761
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0054	0.0755	0.1833
Echinococcus multilocularis	muscleblind protein	0.0308	0.5739	0.5695
Schistosoma mansoni	hypothetical protein	0.0524	1	1
Trichomonas vaginalis	esterase, putative	0.0035	0.0377	0.5
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0041	0.0495	0.4155
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0042	0.0508	0.1234
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0286	0.0328
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0673	0.1015
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0377	0.0916
Mycobacterium ulcerans	lipase LipD	0.0035	0.0377	0.3166
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.01	0.1657	0.1572
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0051	0.0692	0.1681
Toxoplasma gondii	type I fatty acid synthase, putative	0.0054	0.0755	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0377	0.0279
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0077	0.1191	0.2893
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0377	0.049
Toxoplasma gondii	type I fatty acid synthase, putative	0.0036	0.0401	0.3708
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0041	0.0495	0.4155
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0453	0.0355
Brugia malayi	AMP-binding enzyme family protein	0.0048	0.0626	0.0931
Echinococcus multilocularis	jumonji domain containing protein	0.0043	0.0522	0.0425
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0377	0.0279
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0377	0.0279
Toxoplasma gondii	ABC1 family protein	0.0035	0.0377	0.3277
Onchocerca volvulus	Alhambra homolog	0.0031	0.0286	0.1319
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0377	0.5
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0377	0.0916
Onchocerca volvulus	Fatty acid synthase homolog	0.0092	0.1502	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0717	0.1092
Loa Loa (eye worm)	PHD-finger family protein	0.0031	0.0286	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0377	0.049
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0054	0.0755	0.6337
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0377	0.0916
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0377	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0054	0.0755	0.6337
Brugia malayi	oxidoreductase, zinc-binding dehydrogenase family protein	0.0097	0.1596	0.2652
Echinococcus multilocularis	geminin	0.0524	1	1
Leishmania major	hypothetical protein, conserved	0.0035	0.0377	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0377	0.5
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0377	0.0916
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0034	0.035	0.2941
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0377	0.0279
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0377	0.049
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0377	0.0916
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0051	0.0692	0.581

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0014 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1870016

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 1121236