TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 621.567 | Formula: C29H38NNa2O9P
H donors: 1 H acceptors: 6 LogP: 4.18 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: C=C[C@]1(C)C[C@@H](OC(=O)NC(=O)c2ccc(cc2)OC)[C@]2(C)[C@H](C)CC[C@]3([C@H]([C@@H]1OP(=O)([O-])[O-])C)[C@@H]2C(=O)CC3.[Na+].[Na+]
InChi: 1S/C29H40NO9P.2Na/c1-7-27(4)16-22(38-26(33)30-25(32)19-8-10-20(37-6)11-9-19)28(5)17(2)12-14-29(15-13-21(31)23(28)29)18(3)24(27)39-40(34,35)36;;/h7-11,17-18,22-24H,1,12-16H2,2-6H3,(H,30,32,33)(H2,34,35,36);;/q;2*+1/p-2/t17-,18+,22-,23-,24+,27-,28+,29+;;/m1../s1
InChiKey: MLDLWUMNAVKCNA-ZVYWFDPJSA-L

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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.04	0.3029
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0147	0.0441
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0147	0.0809
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0023	0.0147	0.0809
Trypanosoma cruzi	cytochrome P450, putative	0.002	0.007	0.0164
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.04	0.3029
Leishmania major	cathepsin L-like protease	0.0035	0.04	0.1329
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0073	0.1256	0.6935
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0054	0.0819	0.3016
Brugia malayi	Cathepsin L-like precursor	0.0035	0.04	0.221
Trypanosoma brucei	protein kinase, putative	0.0054	0.0819	0.313
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0132	0.2555	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.04	0.3029
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0098	0.1811	1
Brugia malayi	Papain family cysteine protease containing protein	0.0018	0.0028	0.0156
Echinococcus granulosus	mitogen activated protein kinase 3	0.0054	0.0819	0.4437
Brugia malayi	cathepsin L-like precursor	0.0023	0.0147	0.0809
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0073	0.1256	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0132	0.2555	1
Leishmania major	cathepsin L-like protease	0.0132	0.2555	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0098	0.1811	1
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0819	0.6443
Mycobacterium leprae	conserved hypothetical protein	0.0073	0.1256	0.5
Echinococcus granulosus	cathepsin l1	0.0035	0.04	0.2086
Loa Loa (eye worm)	cysteine protease	0.0035	0.04	0.1898
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0054	0.0819	0.313
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.04	0.3029
Loa Loa (eye worm)	fibroinase	0.0035	0.04	0.1898
Onchocerca volvulus		0.0035	0.04	0.2286
Loa Loa (eye worm)	ctsf protein	0.0035	0.04	0.1898
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0054	0.0819	0.313
Brugia malayi	Cytochrome P450 family protein	0.002	0.007	0.0385
Trichomonas vaginalis	penicillin-binding protein, putative	0.0073	0.1256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.04	0.3029
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0035	0.04	0.2086
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.04	0.3029
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.04	0.3029
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0201	0.0685
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.04	0.3029
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0054	0.0819	0.586
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0054	0.0819	0.313
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.1256	1
Toxoplasma gondii	cathepsin CPL	0.0035	0.04	0.1885
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1256	0.6812
Onchocerca volvulus		0.0035	0.04	0.2286
Onchocerca volvulus		0.0073	0.1256	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.04	0.3029
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0035	0.04	0.1898
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0054	0.0819	0.4437
Trypanosoma cruzi	cysteine peptidase, putative	0.0132	0.2555	1
Schistosoma mansoni	serine/threonine protein kinase	0.0054	0.0819	0.4437
Brugia malayi	MAP kinase sur-1	0.0054	0.0819	0.4524
Mycobacterium ulcerans	lipase LipD	0.0073	0.1256	1
Plasmodium vivax	vivapain-2	0.0035	0.04	0.3029
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0035	0.04	0.2086
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0819	0.6443
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0201	0.4656
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0098	0.1811	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0035	0.04	0.2086
Mycobacterium leprae	Probable lipase LipE	0.0073	0.1256	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0035	0.04	0.221
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.04	0.3029
Brugia malayi	Cathepsin L-like precursor	0.0035	0.04	0.221
Trypanosoma cruzi	cytochrome P450, putative	0.002	0.007	0.0164
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0035	0.04	1
Trypanosoma brucei	cytochrome P450, putative	0.002	0.007	0.0164
Mycobacterium ulcerans	esterase/lipase LipP	0.0073	0.1256	1
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0054	0.0819	0.4305
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.04	0.3029
Trypanosoma cruzi	cysteine peptidase, putative	0.0132	0.2555	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.04	0.3029
Echinococcus granulosus	beta LACTamase domain containing family member	0.0073	0.1256	0.6886
Leishmania major	cathepsin L-like protease	0.0035	0.04	0.1329
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.04	0.3029
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.1811	1
Onchocerca volvulus	Cathepsin F homolog	0.0035	0.04	0.2286
Brugia malayi	Cathepsin L-like precursor	0.0035	0.04	0.221
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0201	0.4656
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0073	0.1256	0.6886
Leishmania major	cathepsin L-like protease	0.0035	0.04	0.1329
Loa Loa (eye worm)	beta-lactamase	0.0073	0.1256	0.6812
Leishmania major	cysteine peptidase A (CPA)	0.0035	0.04	0.1329
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.04	0.3029
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.04	0.3029
Brugia malayi	beta-lactamase family protein	0.0073	0.1256	0.6935
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0201	0.0756
Onchocerca volvulus		0.0035	0.04	0.2286
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.04	0.3029
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1256	0.6812
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0035	0.04	0.3029
Echinococcus multilocularis	mitogen activated protein kinase	0.0054	0.0819	0.4437
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0132	0.2555	1
Entamoeba histolytica	cysteine proteinase, putative	0.0035	0.04	1
Onchocerca volvulus		0.0035	0.04	0.2286
Onchocerca volvulus		0.0073	0.1256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0147	0.0964
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0132	0.2555	1
Brugia malayi	Cytochrome P450 family protein	0.002	0.007	0.0385
Leishmania major	hypothetical protein, conserved	0.0026	0.0201	0.053
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0147	0.0441
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.1256	1
Brugia malayi	beta-lactamase	0.0073	0.1256	0.6935
Trichomonas vaginalis	D-aminoacylase, putative	0.0073	0.1256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.04	0.3029
Trichomonas vaginalis	penicillin-binding protein, putative	0.0073	0.1256	1
Brugia malayi	Cathepsin L-like precursor	0.0035	0.04	0.221
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.04	0.3029
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0073	0.1256	0.6812
Trypanosoma cruzi	hypothetical protein, conserved	0.0073	0.1256	0.4858
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0132	0.2555	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0035	0.04	0.3029
Brugia malayi	Cathepsin L-like precursor	0.0035	0.04	0.221
Brugia malayi	Cathepsin L-like precursor	0.0035	0.04	0.221
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1256	0.6812
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.04	0.3029
Echinococcus multilocularis	cysteine protease	0.0035	0.04	0.2086
Brugia malayi	Cytochrome P450 family protein	0.005	0.0732	0.4042
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0201	0.0685
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.04	0.3029
Entamoeba histolytica	cysteine proteinase, putative	0.0023	0.0147	0.3182
Onchocerca volvulus		0.0073	0.1256	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0132	0.2555	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0073	0.1256	0.6886
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1256	0.6812
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0132	0.2555	1
Echinococcus granulosus	cathepsin l1	0.0023	0.0147	0.0664
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0098	0.1811	1
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0819	0.6443
Leishmania major	cathepsin L-like protease	0.0035	0.04	0.1329
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0098	0.1811	1
Plasmodium vivax	hypothetical protein, conserved	0.0073	0.1256	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0035	0.04	0.3029
Onchocerca volvulus		0.0035	0.04	0.2286
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0132	0.2555	1
Leishmania major	hypothetical protein, conserved	0.0073	0.1256	0.4772
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0132	0.2555	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0147	0.0441
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0023	0.0147	0.0964
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0035	0.04	0.1898
Leishmania major	cathepsin L-like protease	0.0035	0.04	0.1329
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0201	0.141
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0054	0.0819	0.313
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1256	0.6812
Trypanosoma cruzi	cysteine peptidase, putative	0.0035	0.04	0.1472
Brugia malayi	Cathepsin L-like precursor	0.0023	0.0147	0.0809
Mycobacterium ulcerans	beta-lactamase	0.0073	0.1256	1
Plasmodium vivax	vivapain-2	0.0035	0.04	0.3029
Loa Loa (eye worm)	hypothetical protein	0.0035	0.04	0.1898
Schistosoma mansoni	cathepsin F (C01 family)	0.0023	0.0147	0.0664
Leishmania major	cathepsin L-like protease	0.0132	0.2555	1
Brugia malayi	hypothetical protein	0.0026	0.0201	0.1112
Brugia malayi	beta-lactamase family protein	0.0073	0.1256	0.6935
Mycobacterium ulcerans	hypothetical protein	0.0073	0.1256	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0073	0.1256	0.4858
Onchocerca volvulus	Cathepsin L homolog	0.0035	0.04	0.2286
Schistosoma mansoni	cathepsin F (C01 family)	0.0035	0.04	0.2086
Echinococcus multilocularis	cathepsin L cysteine protease	0.0035	0.04	0.2086
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1256	0.6812
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0035	0.04	1
Trichomonas vaginalis	esterase, putative	0.0073	0.1256	1
Onchocerca volvulus		0.0035	0.04	0.2286
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0121	0.2302	0.8997
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0132	0.2555	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0098	0.1811	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0035	0.04	0.2086
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.1811	1
Leishmania major	cathepsin L-like protease	0.0132	0.2555	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0201	0.0685
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0035	0.04	0.2086
Echinococcus multilocularis	cysteine protease	0.0035	0.04	0.2086
Onchocerca volvulus	Cathepsin L homolog	0.0035	0.04	0.2286
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0073	0.1256	0.6886
Loa Loa (eye worm)	cytochrome P450 family protein	0.005	0.0732	0.3804
Trypanosoma brucei	hypothetical protein, conserved	0.0073	0.1256	0.4858
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0132	0.2555	1
Toxoplasma gondii	ABC1 family protein	0.0073	0.1256	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0054	0.0819	0.313
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.04	0.3029
Echinococcus granulosus	mitogen activated protein kinase	0.0054	0.0819	0.4437
Brugia malayi	Papain family cysteine protease containing protein	0.0018	0.0028	0.0156
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0054	0.0819	0.3016
Trypanosoma cruzi	major cysteine proteinase, putative	0.0104	0.193	0.7525
Schistosoma mansoni	cathepsin F (C01 family)	0.0035	0.04	0.2086
Onchocerca volvulus		0.0035	0.04	0.2286
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0035	0.04	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0098	0.1811	1
Entamoeba histolytica	cysteine protease, putative	0.0035	0.04	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0132	0.2555	1
Entamoeba histolytica	cysteine proteinase, putative	0.0035	0.04	1
Trichomonas vaginalis	CMGC family protein kinase	0.0054	0.0819	0.6443
Giardia lamblia	Kinase, CMGC MAPK	0.0054	0.0819	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0035	0.04	0.3029
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0132	0.2555	1

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: CHEMBL576301

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 1073301