TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1093.26 | Formula: C58H64N2O15S2
H donors: 3 H acceptors: 10 LogP: 6.61 Rotable bonds: 23
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)OC(=O)C(CCSSc1ccccn1)(C)C)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
InChi: 1S/C58H64N2O15S2/c1-33-39(72-52(67)46(73-53(68)54(4,5)27-29-76-77-42-26-18-19-28-59-42)44(36-20-12-9-13-21-36)60-50(65)37-22-14-10-15-23-37)31-58(69)49(74-51(66)38-24-16-11-17-25-38)47-56(8,40(63)30-41-57(47,32-70-41)75-35(3)62)48(64)45(71-34(2)61)43(33)55(58,6)7/h9-26,28,39-41,44-47,49,63,69H,27,29-32H2,1-8H3,(H,60,65)/t39-,40-,41+,44-,45+,46+,47-,49-,56+,57-,58+/m0/s1
InChiKey: MBEYWOPHTPPLEH-PIEJWSOOSA-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
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1057	1	1
Entamoeba histolytica	cysteine protease, putative	0.0219	0.1268	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0394	0.3093	0.9891
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0398	0.3127	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0398	0.3127	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0122	0.0251	0.0251
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0122	0.0251	0.0251
Onchocerca volvulus	Prolyl endopeptidase homolog	0.0128	0.0312	0.0997
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0276	0.1859	0.1859
Echinococcus multilocularis	prolyl endopeptidase	0.0128	0.0312	0.0312
Loa Loa (eye worm)	ctsf protein	0.0398	0.3127	0.3127
Echinococcus granulosus	cathepsin L cysteine protease	0.0219	0.1268	0.1268
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0394	0.3093	0.9879
Trypanosoma cruzi	cysteine peptidase, putative	0.0398	0.3127	0.3127
Loa Loa (eye worm)	hypothetical protein	0.0398	0.3127	0.3127
Trypanosoma cruzi	cysteine peptidase, putative	0.0398	0.3127	0.3127
Brugia malayi	Papain family cysteine protease containing protein	0.0398	0.3127	0.3127
Brugia malayi	Papain family cysteine protease containing protein	0.0219	0.1268	0.1268
Trypanosoma cruzi	cysteine proteinase, putative	0.0219	0.1268	0.1268
Plasmodium vivax	unspecified product	0.0122	0.0251	0.0802
Onchocerca volvulus		0.0398	0.3127	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0398	0.3127	1
Onchocerca volvulus		0.0398	0.3127	1
Echinococcus multilocularis	cathepsin L	0.0219	0.1268	0.1268
Plasmodium vivax	vivapain-1	0.0219	0.1268	0.4054
Onchocerca volvulus		0.0276	0.1859	0.5946
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0398	0.3127	1
Entamoeba histolytica	cysteine proteinase, putative	0.0398	0.3127	1
Echinococcus granulosus	cathepsin b	0.1057	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0398	0.3127	1
Entamoeba histolytica	cysteine protease, putative	0.0219	0.1268	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.0219	0.1268	0.4054
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1057	1	1
Echinococcus multilocularis	cysteine protease	0.0398	0.3127	0.3127
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0128	0.0312	0.0312
Leishmania major	cysteine peptidase A (CPA)	0.0398	0.3127	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0398	0.3127	1
Schistosoma mansoni	cathepsin s	0.0122	0.0251	0.0251
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0398	0.3127	1
Toxoplasma gondii	prolyl endopeptidase	0.0128	0.0312	0.0997
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0398	0.3127	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0398	0.3127	1
Onchocerca volvulus		0.0398	0.3127	1
Entamoeba histolytica	cysteine protease, putative	0.0219	0.1268	0.4054
Onchocerca volvulus		0.0398	0.3127	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0398	0.3127	0.3127
Plasmodium vivax	unspecified product	0.0219	0.1268	0.4054
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0219	0.1268	0.1268
Echinococcus multilocularis	cathepsin L cysteine protease	0.0398	0.3127	0.3127
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0122	0.0251	0.0251
Entamoeba histolytica	cysteine protease, putative	0.0219	0.1268	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0398	0.3127	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0219	0.1268	0.1268
Echinococcus multilocularis	cysteine protease	0.0398	0.3127	0.3127
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0398	0.3127	1
Echinococcus multilocularis	cathepsin b	0.1057	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0398	0.3127	1
Entamoeba histolytica	cysteine proteinase, putative	0.0219	0.1268	0.4054
Schistosoma mansoni	cathepsin F (C01 family)	0.0276	0.1859	0.1859
Brugia malayi	Cathepsin L-like precursor	0.0122	0.0251	0.0251
Brugia malayi	cathepsin F-like cysteine proteinase	0.0122	0.0251	0.0251
Echinococcus multilocularis	cathepsin b	0.1057	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0398	0.3127	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0219	0.1268	0.4054
Loa Loa (eye worm)	fibroinase	0.0398	0.3127	0.3127
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0219	0.1268	0.3396
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0398	0.3127	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0398	0.3127	0.3127
Giardia lamblia	Cathepsin B precursor	0.0394	0.3093	1
Loa Loa (eye worm)	hypothetical protein	0.0128	0.0312	0.0312
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0398	0.3127	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1859	0.5946
Entamoeba histolytica	cysteine protease, putative	0.0219	0.1268	0.4054
Echinococcus granulosus	cathepsin l1	0.0276	0.1859	0.1859
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0398	0.3127	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0398	0.3127	0.3127
Brugia malayi	Cathepsin L-like precursor	0.0398	0.3127	0.3127
Onchocerca volvulus		0.0398	0.3127	1
Onchocerca volvulus	Cathepsin L homolog	0.0398	0.3127	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0398	0.3127	1
Loa Loa (eye worm)	hypothetical protein	0.0276	0.1859	0.1859
Onchocerca volvulus	Cathepsin F homolog	0.0398	0.3127	1
Brugia malayi	Cathepsin L-like precursor	0.0276	0.1859	0.1859
Loa Loa (eye worm)	cysteine protease	0.0398	0.3127	0.3127
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0398	0.3127	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0398	0.3127	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0276	0.1859	0.5946
Entamoeba histolytica	cysteine proteinase, putative	0.0398	0.3127	1
Loa Loa (eye worm)	hypothetical protein	0.1057	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0398	0.3127	0.3127
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0219	0.1268	0.1268
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0219	0.1268	0.1268
Plasmodium vivax	vivapain-3	0.0219	0.1268	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0398	0.3127	1
Leishmania major	cathepsin L-like protease	0.0398	0.3127	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1057	1	1
Entamoeba histolytica	cysteine protease, putative	0.0219	0.1268	0.4054
Leishmania major	cathepsin L-like protease	0.0398	0.3127	1
Brugia malayi	Cathepsin L-like precursor	0.0398	0.3127	0.3127
Brugia malayi	Cathepsin L-like precursor	0.0398	0.3127	0.3127
Toxoplasma gondii	cathepsin B	0.0394	0.3093	0.9891
Trypanosoma cruzi	cysteine proteinase, putative	0.0219	0.1268	0.1268
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0398	0.3127	1
Brugia malayi	Cathepsin L-like precursor	0.0398	0.3127	0.3127
Schistosoma mansoni	cathepsin F (C01 family)	0.0398	0.3127	0.3127
Entamoeba histolytica	cysteine protease, putative	0.0219	0.1268	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0398	0.3127	1
Entamoeba histolytica	cysteine protease, putative	0.0219	0.1268	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.0276	0.1859	0.5946
Leishmania major	cathepsin L-like protease	0.0398	0.3127	1
Entamoeba histolytica	cysteine protease, putative	0.0398	0.3127	1
Entamoeba histolytica	cysteine protease, putative	0.0219	0.1268	0.4054
Trypanosoma cruzi	cruzipain precursor, putative	0.0398	0.3127	0.3127
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0251	0.0251
Brugia malayi	Papain family cysteine protease containing protein	0.0219	0.1268	0.1268
Brugia malayi	prolyl oligopeptidase family protein	0.0128	0.0312	0.0312
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0251	0.0251
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0251	0.0251
Echinococcus granulosus	cathepsin l1	0.0398	0.3127	0.3127
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0398	0.3127	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1057	1	1
Leishmania major	cathepsin L-like protease	0.0398	0.3127	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0219	0.1268	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0398	0.3127	1
Giardia lamblia	Cathepsin B precursor	0.0394	0.3093	1
Plasmodium vivax	vivapain-2	0.0398	0.3127	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0394	0.3093	0.3093
Brugia malayi	Cathepsin L-like precursor	0.0276	0.1859	0.1859
Entamoeba histolytica	cysteine protease, putative	0.0219	0.1268	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0398	0.3127	0.3127
Leishmania major	cathepsin L-like protease	0.0398	0.3127	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0398	0.3127	0.3127
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0398	0.3127	1
Echinococcus granulosus	cathepsin b	0.1057	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0398	0.3127	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0398	0.3127	0.3127
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0394	0.3093	0.3093
Brugia malayi	cathepsin L-like precursor	0.0276	0.1859	0.1859
Trypanosoma cruzi	cysteine protease, putative	0.0219	0.1268	0.1268
Schistosoma mansoni	prolyl oligopeptidase (S09 family)	0.0128	0.0312	0.0312
Mycobacterium tuberculosis	Probable protease II PtrBa [first part] (oligopeptidase B)	0.0114	0.0172	0.5
Onchocerca volvulus		0.0398	0.3127	1
Loa Loa (eye worm)	hypothetical protein	0.0276	0.1859	0.1859
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0398	0.3127	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0398	0.3127	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0394	0.3093	0.9879
Leishmania major	cathepsin L-like protease	0.0398	0.3127	1
Leishmania major	cathepsin L-like protease	0.0398	0.3127	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0398	0.3127	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0398	0.3127	0.3127
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0398	0.3127	1
Brugia malayi	Cathepsin L-like precursor	0.0398	0.3127	0.3127
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0398	0.3127	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0398	0.3127	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0398	0.3127	0.3127
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0219	0.1268	0.4054
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0276	0.1859	0.1859
Loa Loa (eye worm)	cathepsin B	0.0394	0.3093	0.3093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0398	0.3127	1
Echinococcus granulosus	cathepsin L	0.0219	0.1268	0.1268
Entamoeba histolytica	cysteine proteinase 2	0.0219	0.1268	0.4054
Entamoeba histolytica	cysteine proteinase, putative	0.0219	0.1268	0.4054
Onchocerca volvulus		0.0398	0.3127	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0219	0.1268	0.4054
Leishmania major	cathepsin L-like protease	0.0398	0.3127	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0398	0.3127	0.3127
Trypanosoma cruzi	prolyl endopeptidase	0.0128	0.0312	0.0312
Entamoeba histolytica	cysteine protease, putative	0.0219	0.1268	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0219	0.1268	0.3396
Onchocerca volvulus	Cathepsin L homolog	0.0398	0.3127	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0398	0.3127	1
Echinococcus granulosus	cysteine protease	0.0219	0.1268	0.1268
Trypanosoma cruzi	cysteine peptidase, putative	0.0122	0.0251	0.0251
Entamoeba histolytica	cysteine proteinase, putative	0.0219	0.1268	0.4054
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1057	1	1
Loa Loa (eye worm)	hypothetical protein	0.0276	0.1859	0.1859
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0398	0.3127	1
Toxoplasma gondii	cathepsin CPL	0.0398	0.3127	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0398	0.3127	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0398	0.3127	0.3127
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0219	0.1268	0.1268
Plasmodium vivax	vivapain-2	0.0398	0.3127	1
Giardia lamblia	Cathepsin B precursor	0.0394	0.3093	1
Entamoeba histolytica	cysteine protease, putative	0.0219	0.1268	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0398	0.3127	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0398	0.3127	1
Echinococcus granulosus	prolyl endopeptidase	0.0128	0.0312	0.0312
Entamoeba histolytica	cysteine protease, putative	0.0219	0.1268	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0398	0.3127	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Dose (functional)	= 125 mg kg-1	Dose required for the compound to elicit the Antitumor activity : No effective activity	ChEMBL.	12443783
IC50 (functional)	= 0.2 uM	Compound along with dithiothreitol (DTT) was evaluated for its cytotoxicity against L2987 lung carcinoma cells	ChEMBL.	12443783
IC50 (functional)	= 0.2 uM	Cytotoxicity against human L2987 cells in presence of DTT	ChEMBL.	17419065
IC50 (functional)	= 0.2 uM	Cytotoxicity against human L2987 cells in presence of DTT	ChEMBL.	17419065
IC50 (functional)	= 6.2 uM	Compound was evaluated for its cytotoxicity against L2987 lung carcinoma cells	ChEMBL.	12443783
IC50 (functional)	= 6.2 uM	Cytotoxicity against human L2987 cells	ChEMBL.	17419065
IC50 (functional)	= 6.2 uM	Cytotoxicity against human L2987 cells	ChEMBL.	17419065
t1/2 (ADMET)	= 4 hr	Half life in DTT buffer assessed as taxol release	ChEMBL.	17419065
T1/2 (ADMET)	= 4 min	The half-life period for the release of paclitaxel after cyclization was determined for the compound	ChEMBL.	12443783

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	17419065

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

No external resources registered for this compound

Bibliographic References

2 literature references were collected for this gene.

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Detailed information for compound 402427