TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 341.424 | Formula: C19H19NO3S
H donors: 1 H acceptors: 2 LogP: 3.59 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cccc(c1)C(c1scc(n1)c1ccccc1OC)(O)C
InChi: 1S/C19H19NO3S/c1-19(21,13-7-6-8-14(11-13)22-2)18-20-16(12-24-18)15-9-4-5-10-17(15)23-3/h4-12,21H,1-3H3
InChiKey: ABUGVMYRHRQPPS-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196

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	intermediate filament protein	0.0027	0.0116	0.0623
Plasmodium vivax	peptide deformylase, putative	0.1201	1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0192	0.1023
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0013	0	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.0192	0.5
Loa Loa (eye worm)	hypothetical protein	0.012	0.0903	0.4801
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.023	0.1822	0.1822
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.0023	0.0023
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.04	0.214
Leishmania major	polypeptide deformylase-like protein, putative	0.0458	0.3748	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.0038	0.0212	0.1134
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.012	0.0903	0.4832
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0141	0.155
Echinococcus multilocularis	GPCR, family 2	0.0038	0.021	0.1126
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0116	0.0566
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0141	0.155
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0086	0.0615	0.0615
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0096	0.0696	0.0696
Mycobacterium tuberculosis	Probable dehydrogenase	0.0086	0.0615	0.0615
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0192	0.1023
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.003	0.0141	0.155
Onchocerca volvulus		0.0036	0.0192	0.0431
Plasmodium falciparum	glutathione reductase	0.0038	0.0208	0.0208
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0274	0.1467
Entamoeba histolytica	hypothetical protein	0.0036	0.0192	0.5
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0458	0.3748	1
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0023	0.006
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0192	0.0975
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0192	0.1029
Loa Loa (eye worm)	hypothetical protein	0.003	0.0141	0.0697
Toxoplasma gondii	hypothetical protein	0.1201	1	1
Trichomonas vaginalis	esterase, putative	0.0036	0.0192	0.1023
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.04	0.4407
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0192	0.0192
Mycobacterium tuberculosis	Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase)	0.1201	1	1
Mycobacterium leprae	PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE)	0.1201	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0274	0.1467
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0038	0.021	0.1126
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0086	0.0615	0.0431
Mycobacterium tuberculosis	Probable reductase	0.0086	0.0615	0.0615
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0192	0.0192
Schistosoma mansoni	lamin	0.0027	0.0116	0.1283
Schistosoma mansoni	hypothetical protein	0.0038	0.021	0.232
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0274	0.1467
Wolbachia endosymbiont of Brugia malayi	peptide deformylase	0.1201	1	1
Plasmodium falciparum	thioredoxin reductase	0.0038	0.0208	0.0208
Leishmania major	trypanothione reductase	0.0038	0.0208	0.0554
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0192	0.0192
Schistosoma mansoni	lamin	0.0027	0.0116	0.1283
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0192	0.1023
Echinococcus multilocularis	lamin dm0	0.0027	0.0116	0.0623
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0192	0.0192
Entamoeba histolytica	hypothetical protein	0.0036	0.0192	0.5
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0131	0.0703
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0016	0.0023	0.006
Toxoplasma gondii	thioredoxin reductase	0.0038	0.0208	0.0208
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.012	0.0903	0.4801
Schistosoma mansoni	hypothetical protein	0.0082	0.0583	0.6419
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0023	0.0121
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0038	0.021	0.1073
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0192	0.0192
Onchocerca volvulus	Huntingtin homolog	0.0122	0.0919	0.4552
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0096	0.0696	0.0513
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0023	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0583	0.3075
Plasmodium vivax	SET domain protein, putative	0.003	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0116	0.0566
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0274	0.1415
Loa Loa (eye worm)	glutathione reductase	0.0038	0.0208	0.1057
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0023	0.0121
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0192	0.0192
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.04	0.04
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0274	0.1467
Schistosoma mansoni	hypothetical protein	0.0038	0.021	0.232
Mycobacterium ulcerans	peptide deformylase	0.1201	1	1
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0016	0.0023	0.0023
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0016	0.0023	0.0023
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0192	0.0192
Brugia malayi	hypothetical protein	0.0036	0.0192	0.1028
Brugia malayi	Latrophilin receptor protein 2	0.0038	0.021	0.1126
Treponema pallidum	polypeptide deformylase (def)	0.1201	1	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.04	0.04
Onchocerca volvulus		0.003	0.0141	0.0137
Brugia malayi	hypothetical protein	0.0122	0.0919	0.4917
Trypanosoma brucei	Peptide deformylase 2	0.0458	0.3748	1
Onchocerca volvulus		0.0036	0.0192	0.0431
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0023	0.006
Echinococcus multilocularis	musashi	0.0027	0.0116	0.0623
Echinococcus multilocularis	survival motor neuron protein 1	0.0235	0.1869	1
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0458	0.3748	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0192	0.1028
Onchocerca volvulus		0.0048	0.0294	0.1005
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0023	0.0249
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.04	0.04
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0919	0.4886
Trypanosoma cruzi	trypanothione reductase, putative	0.0038	0.0208	0.0554
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0192	0.1029
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0192	0.0975
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0192	0.0513
Brugia malayi	Pre-SET motif family protein	0.003	0.0141	0.0752
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0192	0.0192
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.003	0.0141	0.0752
Loa Loa (eye worm)	thioredoxin reductase	0.0038	0.0208	0.1057
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0112	0.0544
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.04	0.04
Trypanosoma cruzi	polypeptide deformylase-like protein, putative	0.0458	0.3748	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0192	0.0192
Plasmodium falciparum	peptide deformylase	0.1201	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0192	0.0513
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0192	0.1023
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.0023	0.006
Trypanosoma brucei	Polypeptide deformylase 1	0.0458	0.3748	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0022	0.0079	0.0366
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0038	0.0212	0.1134
Brugia malayi	beta-lactamase	0.0036	0.0192	0.1029
Trypanosoma brucei	trypanothione reductase	0.0038	0.0208	0.0554
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0274	0.3021
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0086	0.0615	0.0615
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0038	0.021	0.1126
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0086	0.0615	0.0615
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0116	0.0623
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0192	0.0192
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0023	0.0121
Echinococcus granulosus	survival motor neuron protein 1	0.0235	0.1869	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0192	0.0975
Schistosoma mansoni	hypothetical protein	0.0036	0.0192	0.2117
Echinococcus granulosus	lamin	0.0027	0.0116	0.0623
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0192	0.0192
Leishmania major	hypothetical protein, conserved	0.0036	0.0192	0.0513
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.003	0.0141	0.0752
Brugia malayi	latrophilin 2 splice variant baaae	0.0082	0.0583	0.3117
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0192	0.2119
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0116	0.1283
Schistosoma mansoni	hypothetical protein	0.0038	0.021	0.232
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0208	0.1638	0.8757
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0023	0.0121
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0192	0.1028
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0294	0.3235
Echinococcus granulosus	histone lysine methyltransferase setb	0.003	0.0141	0.0752
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0274	0.1467
Echinococcus granulosus	lamin dm0	0.0027	0.0116	0.0623
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.04	0.04
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0192	0.0192
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0096	0.0696	0.0696
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0023	0.0121
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0274	0.3021
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0192	0.2119
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0192	0.0975
Brugia malayi	hypothetical protein	0.0235	0.1869	1
Onchocerca volvulus	Huntingtin homolog	0.0122	0.0919	0.4552
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.003	0.0141	0.155
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0023	0.0061
Schistosoma mansoni	hypothetical protein	0.0048	0.0294	0.3235
Echinococcus granulosus	intermediate filament protein	0.0027	0.0116	0.0623
Brugia malayi	cytoplasmic intermediate filament protein	0.0014	0.0011	0.006
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0116	0.0566
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0023	0.006
Onchocerca volvulus		0.0236	0.188	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0192	0.0975
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0038	0.0208	0.0208
Brugia malayi	Pre-SET motif family protein	0.0208	0.1638	0.8765
Brugia malayi	glutathione reductase	0.0038	0.0208	0.1111
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0038	0.021	0.1126
Plasmodium vivax	glutathione reductase, putative	0.0038	0.0208	0.0208
Echinococcus granulosus	GPCR family 2	0.0038	0.021	0.1126
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0919	0.4886
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0192	0.0192
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0192	0.1029
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0038	0.021	0.1126
Loa Loa (eye worm)	hypothetical protein	0.0235	0.1869	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.04	0.214
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.04	0.4407
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0192	0.0513
Brugia malayi	beta-lactamase family protein	0.0036	0.0192	0.1029
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0192	0.2117
Mycobacterium tuberculosis	Probable oxidoreductase	0.0096	0.0696	0.0696
Trichomonas vaginalis	set domain proteins, putative	0.0236	0.188	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0274	0.3021
Schistosoma mansoni	hypothetical protein	0.0038	0.021	0.232
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0086	0.0615	0.0615
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0192	0.0975
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0192	0.0192
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0192	0.0975
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0016	0.0023	0.0023
Brugia malayi	beta-lactamase family protein	0.0036	0.0192	0.1029
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.0023	0.0023
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.04	0.1067
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0294	0.1571
Brugia malayi	Cytochrome P450 family protein	0.0022	0.0079	0.0424
Plasmodium vivax	thioredoxin reductase, putative	0.0038	0.0208	0.0208
Brugia malayi	Calcitonin receptor-like protein seb-1	0.012	0.0903	0.4832
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.003	0.0141	0.0141
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0038	0.021	0.1126
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0023	0.0121
Toxoplasma gondii	ABC1 family protein	0.0036	0.0192	0.0192
Echinococcus multilocularis	lamin	0.0027	0.0116	0.0623
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0192	0.0192
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0023	0.0121
Trypanosoma cruzi	Peptide deformylase 2, putative	0.0458	0.3748	1
Onchocerca volvulus		0.0036	0.0192	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0038	0.021	0.1073
Brugia malayi	Thioredoxin reductase	0.0038	0.0208	0.1111
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0192	0.0975
Entamoeba histolytica	hypothetical protein	0.0036	0.0192	0.5
Mycobacterium ulcerans	lipase LipD	0.0036	0.0192	0.0192
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0192	0.1023

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2356437

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 1753436