TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1196.42 | Formula: C63H93N3O19
H donors: 12 H acceptors: 14 LogP: 2.81 Rotable bonds: 12
Rule of 5 violations (Lipinski): 4
SMILES: CNc1ccc(cc1)C(=O)CC(CCC(C1OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC2(O)CC(O)C(C(O2)CC(/C=C\C=C/C=C\C=C\C=C\C=C/C=C\C1C)OC1OC(C)C(C(C1O)N)O)C(=O)N1CCOCC1)C)O
InChi: 1S/C63H93N3O19/c1-39-17-15-13-11-9-7-5-6-8-10-12-14-16-18-51(83-62-59(78)57(64)58(77)41(3)82-62)36-54-56(61(79)66-25-27-81-28-26-66)53(75)38-63(80,85-54)37-50(73)33-48(71)31-46(69)29-45(68)30-47(70)32-49(72)35-55(76)84-60(39)40(2)19-24-44(67)34-52(74)42-20-22-43(65-4)23-21-42/h5-18,20-23,39-41,44-46,48-51,53-54,56-60,62,65,67-69,71-73,75,77-78,80H,19,24-38,64H2,1-4H3/b6-5+,9-7+,10-8-,13-11-,14-12-,17-15-,18-16-
InChiKey: SDNDVBSRAGCLDY-WIVGJBMTSA-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
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1983	0.3055	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1567	0.1654	0.1654
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4046	1	1
Onchocerca volvulus		0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1983	0.3055	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.1983	0.3055	0.2307
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1983	0.3055	1
Brugia malayi	Cathepsin L-like precursor	0.1983	0.3055	0.3055
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1567	0.1654	0.1654
Loa Loa (eye worm)	hypothetical protein	0.1983	0.3055	0.2307
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1364	0.0972	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1983	0.3055	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1983	0.3055	0.3055
Leishmania major	cathepsin L-like protease	0.1983	0.3055	1
Brugia malayi	Cathepsin L-like precursor	0.1983	0.3055	0.3055
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1983	0.3055	1
Onchocerca volvulus	Cathepsin L homolog	0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1983	0.3055	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.1983	0.3055	1
Leishmania major	cathepsin L-like protease	0.1983	0.3055	1
Giardia lamblia	Cathepsin B precursor	0.1567	0.1654	0.5
Echinococcus multilocularis	cysteine protease	0.1983	0.3055	0.3055
Giardia lamblia	Cathepsin B precursor	0.1567	0.1654	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.1983	0.3055	0.3055
Schistosoma mansoni	cathepsin F (C01 family)	0.1983	0.3055	0.3055
Echinococcus granulosus	cathepsin L cysteine proteinase	0.1983	0.3055	0.3055
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4046	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1567	0.1654	0.5414
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1983	0.3055	1
Loa Loa (eye worm)	ctsf protein	0.1983	0.3055	0.2307
Brugia malayi	Cathepsin L-like precursor	0.1364	0.0972	0.0972
Onchocerca volvulus		0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1983	0.3055	1
Echinococcus granulosus	cathepsin l1	0.1983	0.3055	0.3055
Onchocerca volvulus	Cathepsin F homolog	0.1983	0.3055	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.4046	1	1
Echinococcus granulosus	cathepsin b	0.4046	1	1
Plasmodium vivax	vivapain-2	0.1983	0.3055	1
Loa Loa (eye worm)	hypothetical protein	0.4046	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.4046	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.4046	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1983	0.3055	1
Echinococcus granulosus	cathepsin b	0.4046	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1983	0.3055	1
Echinococcus multilocularis	cathepsin b	0.4046	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.1983	0.3055	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.1983	0.3055	0.3055
Echinococcus multilocularis	cysteine protease	0.1983	0.3055	0.3055
Entamoeba histolytica	cysteine protease, putative	0.1983	0.3055	1
Leishmania major	cysteine peptidase A (CPA)	0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1983	0.3055	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.1364	0.0972	0.0972
Brugia malayi	Cathepsin L-like precursor	0.1983	0.3055	0.3055
Leishmania major	cathepsin L-like protease	0.1983	0.3055	1
Onchocerca volvulus		0.1983	0.3055	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.1983	0.3055	0.3055
Entamoeba histolytica	cysteine proteinase, putative	0.1364	0.0972	0.3182
Onchocerca volvulus	Cathepsin L homolog	0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1983	0.3055	1
Loa Loa (eye worm)	fibroinase	0.1983	0.3055	0.2307
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1983	0.3055	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1983	0.3055	1
Trypanosoma cruzi	cruzipain precursor, putative	0.1983	0.3055	0.3055
Echinococcus multilocularis	cathepsin b	0.4046	1	1
Giardia lamblia	Cathepsin B precursor	0.1567	0.1654	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1983	0.3055	1
Leishmania major	cathepsin L-like protease	0.1983	0.3055	1
Entamoeba histolytica	cysteine proteinase, putative	0.1983	0.3055	1
Plasmodium vivax	vivapain-2	0.1983	0.3055	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.1983	0.3055	0.3055
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1983	0.3055	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.1983	0.3055	0.3055
Loa Loa (eye worm)	cysteine protease	0.1983	0.3055	0.2307
Schistosoma mansoni	cathepsin F (C01 family)	0.1983	0.3055	0.3055
Leishmania major	cathepsin L-like protease	0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1983	0.3055	1
Entamoeba histolytica	cysteine proteinase, putative	0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1983	0.3055	1
Echinococcus granulosus	cathepsin l1	0.1364	0.0972	0.0972
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1983	0.3055	1
Onchocerca volvulus		0.1983	0.3055	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.1364	0.0972	0.0972
Schistosoma mansoni	cathepsin F (C01 family)	0.1364	0.0972	0.0972
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1983	0.3055	1
Brugia malayi	Cathepsin L-like precursor	0.1983	0.3055	0.3055
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1983	0.3055	1
Leishmania major	cathepsin L-like protease	0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1364	0.0972	0.3182
Brugia malayi	Papain family cysteine protease containing protein	0.1983	0.3055	0.3055
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1983	0.3055	1
Onchocerca volvulus		0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1983	0.3055	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.1983	0.3055	0.2307
Trypanosoma brucei	cysteine peptidase C (CPC)	0.1567	0.1654	0.5414
Onchocerca volvulus		0.1983	0.3055	1
Brugia malayi	Cathepsin L-like precursor	0.1983	0.3055	0.3055
Trypanosoma cruzi	cysteine peptidase, putative	0.1983	0.3055	0.3055
Onchocerca volvulus		0.1983	0.3055	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1983	0.3055	1
Leishmania major	cathepsin L-like protease	0.1983	0.3055	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.1983	0.3055	1
Loa Loa (eye worm)	cathepsin B	0.1567	0.1654	0.0755
Trypanosoma cruzi	cysteine peptidase, putative	0.1983	0.3055	0.3055
Leishmania major	cathepsin L-like protease	0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1983	0.3055	1
Brugia malayi	Cathepsin L-like precursor	0.1364	0.0972	0.0972
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.1983	0.3055	1
Toxoplasma gondii	cathepsin CPL	0.1983	0.3055	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.1983	0.3055	1
Brugia malayi	Cathepsin L-like precursor	0.1983	0.3055	0.3055
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1983	0.3055	1
Trypanosoma cruzi	cysteine peptidase, putative	0.1983	0.3055	0.3055
Brugia malayi	cathepsin L-like precursor	0.1364	0.0972	0.0972
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1983	0.3055	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.1983	0.3055	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-6.863	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.742	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.721	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.71	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.641	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.552	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.517	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.483	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.455	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.428	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.423	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the K-562 Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.278	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (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: CHEMBL1987237

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 1630329