TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 738.888 | Formula: C33H42N2O11S3
H donors: 1 H acceptors: 7 LogP: 3.69 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COC1(CCOCC1)O[C@@H]1C=C(C)CC[C@@]2(CC(=O)N([SH2+]2[O-])[C@H](c2nc(C=CC=CC1=O)cs2)C)[C@](C(=O)SCc1oc(=O)oc1C)(O)C
InChi: 1S/C33H40N2O11S3/c1-20-10-11-32(31(4,40)29(38)48-19-26-22(3)44-30(39)45-26)17-27(37)35(49(32)41)21(2)28-34-23(18-47-28)8-6-7-9-24(36)25(16-20)46-33(42-5)12-14-43-15-13-33/h6-9,16,18,21,25,40H,10-15,17,19H2,1-5H3/b8-6-,9-7+,20-16+/t21-,25-,31+,32-,49+/m1/s1
InChiKey: UABISMOIHMLBEJ-ZINHJVOKSA-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
Loa Loa (eye worm)	glutathione reductase	0.0062	0.0166	0.2037
Brugia malayi	cytoplasmic intermediate filament protein	0.0029	0.0043	0.0411
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0039	0.0078	0.887
Mycobacterium ulcerans	beta-lactamase	0.0073	0.0207	0.0194
Loa Loa (eye worm)	acetyltransferase	0.0151	0.0501	0.6158
Plasmodium vivax	basic transcription factor 3b, putative	0.0071	0.0199	0.959
Trichomonas vaginalis	esterase, putative	0.0073	0.0207	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0073	0.0207	0.0194
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.001	0.0126
Loa Loa (eye worm)	hypothetical protein	0.002	0.001	0.0126
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0039	0.0078	0.0847
Loa Loa (eye worm)	beta-lactamase	0.0073	0.0207	0.2545
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0036	0.0069	0.1079
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0234	0.0814	1
Onchocerca volvulus		0.0039	0.008	0.3548
Onchocerca volvulus		0.0055	0.0139	0.6511
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0073	0.0207	0.245
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0207	0.2545
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0207	0.2545
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0039	0.0078	0.333
Brugia malayi	follicle stimulating hormone receptor	0.0234	0.0814	1
Trichomonas vaginalis	conserved hypothetical protein	0.0071	0.0199	0.959
Echinococcus granulosus	geminin	0.0166	0.0558	1
Echinococcus multilocularis	musashi	0.0055	0.0139	0.2341
Mycobacterium tuberculosis	Conserved protein	0.0073	0.0207	0.0194
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0039	0.0078	0.333
Plasmodium falciparum	cysteine--tRNA ligase	0.0039	0.008	0.3572
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0466	0.1683	0.1672
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0151	0.0501	0.8964
Trypanosoma cruzi	cysteinyl-tRNA synthetase, putative	0.0039	0.008	0.3426
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0029	0.0351
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0135	0.1655
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0062	0.0166	0.284
Trypanosoma cruzi	cysteinyl-tRNA synthetase, putative	0.0039	0.008	0.3426
Entamoeba histolytica	hypothetical protein	0.0071	0.0199	1
Echinococcus granulosus	leucyl tRNA synthetase	0.0039	0.008	0.1276
Schistosoma mansoni	lamin	0.0055	0.0139	0.212
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0021	0.0014	0.0061
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0039	0.0078	0.1242
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0036	0.0069	0.0736
Wolbachia endosymbiont of Brugia malayi	cysteinyl-tRNA synthetase	0.0039	0.008	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0036	0.0069	0.1079
Schistosoma mansoni	intermediate filament proteins	0.0055	0.0139	0.212
Loa Loa (eye worm)	cytochrome P450 family protein	0.0025	0.0027	0.0331
Echinococcus granulosus	intermediate filament protein	0.0055	0.0139	0.2341
Echinococcus granulosus	thioredoxin glutathione reductase	0.0062	0.0166	0.284
Brugia malayi	Thioredoxin reductase	0.0062	0.0166	0.1935
Leishmania major	basic transcription factor 3a, putative	0.0071	0.0199	0.959
Mycobacterium tuberculosis	Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC	0.2678	1	1
Onchocerca volvulus		0.0073	0.0207	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0207	0.2545
Loa Loa (eye worm)	cysteinyl tRNA synthetase 1	0.0039	0.008	0.0984
Trypanosoma cruzi	cytochrome P450, putative	0.0025	0.0027	0.0673
Toxoplasma gondii	NAC domain-containing protein	0.0071	0.0199	0.959
Loa Loa (eye worm)	ICD-1 protein	0.0071	0.0199	0.2448
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0073	0.0207	0.3256
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0044	0.01	0.4475
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0021	0.0014	0.0067
Brugia malayi	beta-NAC-like protein	0.0071	0.0199	0.2352
Mycobacterium tuberculosis	Conserved protein	0.0073	0.0207	0.0194
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.0207	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0062	0.0166	0.7858
Trypanosoma cruzi	hypothetical protein, conserved	0.0073	0.0207	1
Schistosoma mansoni	hypothetical protein	0.0166	0.0558	0.9058
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.001	0.0126
Plasmodium vivax	cysteine--tRNA ligase, putative	0.0039	0.008	0.3426
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0039	0.0078	0.1242
Brugia malayi	intermediate filament protein	0.0055	0.0139	0.1595
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.001	0.0126
Echinococcus granulosus	transcription factor btf3	0.0071	0.0199	0.3451
Entamoeba histolytica	transcription factor BTF3, putative	0.0071	0.0199	1
Mycobacterium ulcerans	cysteinyl-tRNA synthetase	0.2678	1	1
Loa Loa (eye worm)	thioredoxin reductase	0.0062	0.0166	0.2037
Loa Loa (eye worm)	hypothetical protein	0.002	0.001	0.0126
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0044	0.01	0.4475
Onchocerca volvulus		0.0073	0.0207	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.001	0.0126
Trypanosoma brucei	hypothetical protein, conserved	0.0073	0.0207	1
Treponema pallidum	cysteinyl-tRNA synthetase	0.0039	0.008	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0073	0.0207	1
Loa Loa (eye worm)	CYP4Cod1	0.0025	0.0027	0.0331
Trichomonas vaginalis	penicillin-binding protein, putative	0.0073	0.0207	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0073	0.0207	0.0194
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.006	0.2406
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0139	0.1701
Loa Loa (eye worm)	hypothetical protein	0.002	0.001	0.0126
Echinococcus multilocularis	geminin	0.0166	0.0558	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.0207	1
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0078	0.333
Plasmodium falciparum	histone acetyltransferase GCN5	0.0041	0.0087	0.3915
Schistosoma mansoni	transcription factor btf3	0.0071	0.0199	0.3126
Chlamydia trachomatis	cysteine--tRNA ligase	0.0039	0.008	1
Leishmania major	cytochrome p450-like protein	0.0025	0.0027	0.0673
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0078	0.0962
Echinococcus multilocularis	ubiquitin specific protease 41	0.0039	0.0078	0.1242
Schistosoma mansoni	voltage-gated potassium channel	0.004	0.0082	0.1184
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0039	0.0078	0.1125
Mycobacterium ulcerans	lipase LipD	0.0073	0.0207	0.0194
Brugia malayi	Intermediate filament tail domain containing protein	0.0055	0.0139	0.1595
Trypanosoma cruzi	cytochrome P450, putative	0.0025	0.0027	0.0673
Mycobacterium tuberculosis	Probable esterase LipL	0.0073	0.0207	0.0194
Mycobacterium tuberculosis	Probable lipase LipE	0.0073	0.0207	0.0194
Schistosoma mansoni	hypothetical protein	0.0051	0.0124	0.1882
Brugia malayi	acetyltransferase, GNAT family protein	0.0151	0.0501	0.611
Plasmodium falciparum	glutathione reductase	0.0062	0.0166	0.8194
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0039	0.0078	0.1242
Brugia malayi	Cytochrome P450 family protein	0.0025	0.0027	0.0208
Trypanosoma cruzi	transcription factor btf3, putative	0.0071	0.0199	0.959
Schistosoma mansoni	hypothetical protein	0.0166	0.0558	0.9058
Trypanosoma brucei	cytochrome P450, putative	0.0025	0.0027	0.0673
Onchocerca volvulus		0.0055	0.0139	0.6511
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0039	0.0078	0.1242
Schistosoma mansoni	amine GPCR	0.0181	0.0615	1
Echinococcus multilocularis	cysteinyl tRNA synthetase	0.0039	0.008	0.1276
Mycobacterium tuberculosis	Conserved protein	0.0073	0.0207	0.0194
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0147	0.0486	0.8674
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0044	0.01	0.1646
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0029	0.0043	0.0531
Echinococcus granulosus	cysteinyl tRNA synthetase	0.0039	0.008	0.1276
Schistosoma mansoni	voltage-gated potassium channel	0.004	0.0082	0.1184
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0025	0.0027	0.0013
Mycobacterium ulcerans	hypothetical protein	0.0073	0.0207	0.0194
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0073	0.0207	0.3256
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0026	0.0032	0.0404
Echinococcus granulosus	ubiquitin specific protease 41	0.0039	0.0078	0.1242
Trypanosoma cruzi	transcription factor btf3, putative	0.0071	0.0199	0.959
Plasmodium falciparum	basic transcription factor 3b, putative	0.0071	0.0199	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0073	0.0207	0.2545
Loa Loa (eye worm)	hypothetical protein	0.002	0.001	0.0126
Loa Loa (eye worm)	hypothetical protein	0.002	0.001	0.0126
Toxoplasma gondii	thioredoxin reductase	0.0062	0.0166	0.7858
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0073	0.0207	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0051	0.0631
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0039	0.0078	0.333
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0073	0.0207	0.0194
Mycobacterium ulcerans	cysteinyl-tRNA synthetase	0.0039	0.008	0.0066
Schistosoma mansoni	cysteinyl-tRNA synthetase	0.0039	0.008	0.1156
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0021	0.0014	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0032	0.0397
Brugia malayi	beta-lactamase	0.0073	0.0207	0.245
Brugia malayi	beta-lactamase family protein	0.0073	0.0207	0.245
Giardia lamblia	Cysteinyl-tRNA synthetase	0.0039	0.008	0.9124
Trichomonas vaginalis	conserved hypothetical protein	0.0071	0.0199	0.959
Entamoeba histolytica	acetyltransferase, GNAT family	0.0041	0.0087	0.0678
Mycobacterium leprae	conserved hypothetical protein	0.0073	0.0207	0.0194
Toxoplasma gondii	cysteine-tRNA synthetase (CysRS)	0.0039	0.008	0.3426
Echinococcus granulosus	beta LACTamase domain containing family member	0.0073	0.0207	0.3595
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0021	0.0014	0.0067
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0073	0.0207	0.0194
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0026	0.0032	0.0404
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0044	0.01	0.4475
Trichomonas vaginalis	conserved hypothetical protein	0.0071	0.0199	0.959
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0073	0.0207	0.0194
Trichomonas vaginalis	cysteinyl-tRNA synthetase, putative	0.0039	0.008	0.3426
Brugia malayi	cysteinyl tRNA synthetase protein 1	0.0039	0.008	0.0869
Entamoeba histolytica	cysteinyl-tRNA synthetase, putative	0.0039	0.008	0.0152
Plasmodium vivax	thioredoxin reductase, putative	0.0062	0.0166	0.7858
Trichomonas vaginalis	penicillin-binding protein, putative	0.0073	0.0207	1
Echinococcus multilocularis	lamin dm0	0.0055	0.0139	0.2341
Leishmania major	cysteinyl-tRNA synthetase, putative	0.0039	0.008	0.3426
Trypanosoma brucei	transcription factor BTF3, putative	0.0071	0.0199	0.959
Leishmania major	trypanothione reductase	0.0062	0.0166	0.7858
Plasmodium vivax	glutathione reductase, putative	0.0062	0.0166	0.7858
Mycobacterium leprae	Probable lipase LipE	0.0073	0.0207	0.0194
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0062	0.0166	0.0152
Echinococcus granulosus	lamin	0.0055	0.0139	0.2341
Loa Loa (eye worm)	hypothetical protein	0.002	0.001	0.0126
Toxoplasma gondii	ABC1 family protein	0.0073	0.0207	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.001	0.0126
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0034	0.006	0.2406
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.001	0.0126
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.0207	1
Echinococcus multilocularis	transcription factor btf3	0.0071	0.0199	0.3451
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.001	0.0126
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0073	0.0207	0.3595
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0207	0.2545
Plasmodium vivax	hypothetical protein, conserved	0.0073	0.0207	1
Trypanosoma brucei	cysteinyl-tRNA synthetase, putative	0.0039	0.008	0.3426
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0039	0.0078	0.1125
Onchocerca volvulus		0.0073	0.0207	1
Mycobacterium tuberculosis	Probable hydrolase	0.0073	0.0207	0.0194
Schistosoma mansoni	cysteinyl-tRNA synthetase	0.0039	0.008	0.1156
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0207	0.2545
Loa Loa (eye worm)	hypothetical protein	0.0039	0.008	0.0984
Trypanosoma brucei	trypanothione reductase	0.0062	0.0166	0.7858
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0207	0.2545
Brugia malayi	glutathione reductase	0.0062	0.0166	0.1935
Loa Loa (eye worm)	cytochrome P450 family protein	0.0025	0.0027	0.0331
Brugia malayi	beta-lactamase family protein	0.0073	0.0207	0.245
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.001	0.0126
Leishmania major	hypothetical protein, conserved	0.0073	0.0207	1
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0039	0.0078	0.333
Brugia malayi	Cytochrome P450 family protein	0.0025	0.0027	0.0208
Echinococcus granulosus	lamin dm0	0.0055	0.0139	0.2341
Loa Loa (eye worm)	hypothetical protein	0.002	0.001	0.0126
Schistosoma mansoni	lamin	0.0055	0.0139	0.212
Giardia lamblia	Histone acetyltransferase GCN5	0.0041	0.0087	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0055	0.0139	0.1701
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0039	0.0078	0.333
Loa Loa (eye worm)	intermediate filament protein	0.0055	0.0139	0.1701
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0044	0.01	0.4475
Plasmodium falciparum	thioredoxin reductase	0.0062	0.0166	0.8194
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0151	0.0501	0.812
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0044	0.01	0.4475
Echinococcus multilocularis	lamin	0.0055	0.0139	0.2341
Loa Loa (eye worm)	hypothetical protein	0.002	0.001	0.0126
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0036	0.0069	0.0852
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0039	0.0078	0.333
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0029	0.0351
Plasmodium falciparum	cysteine--tRNA ligase	0.0039	0.008	0.3572

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.4 nM	In vitro antiproliferative activity against HeLa S3 cells	ChEMBL.	10212117
OD (functional)	= 8 mg kg-1	Optimal dose for in vivo antitumor activity against sarcoma 180 infected mice	ChEMBL.	10212117
T/C (functional)	= 0.25	In vivo antitumor activity against sarcoma 180 infected mice was determined as treated versus control of tumor volume	ChEMBL.	10212117
T1/2 (ADMET)	= 18 hr	Half-life of the compound determined by HPLC (330 nM)	ChEMBL.	10212117

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: 135357

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 33940