TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.591 | Formula: C29H34N2O4
H donors: 0 H acceptors: 3 LogP: 4.05 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@@]12CCCCC=C2N(C(=O)[C@@H](C1)CC(=O)N1CCCC1)Cc1cccc2c1cccc2
InChi: 1S/C29H34N2O4/c1-35-28(34)29-15-6-2-3-14-25(29)31(20-22-12-9-11-21-10-4-5-13-24(21)22)27(33)23(19-29)18-26(32)30-16-7-8-17-30/h4-5,9-14,23H,2-3,6-8,15-20H2,1H3/t23-,29+/m1/s1
InChiKey: SVVKYDWIZOGNSX-BTYSJIOQSA-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
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0073	0.0505	0.0505
Plasmodium vivax	unspecified product	0.0073	0.0505	0.1111
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.4548	1
Schistosoma mansoni	voltage-gated potassium channel	0.0158	0.2677	0.2677
Trypanosoma cruzi	cysteine peptidase, putative	0.0232	0.4548	0.4548
Onchocerca volvulus		0.0232	0.4548	1
Entamoeba histolytica	cysteine proteinase, putative	0.016	0.2704	0.5946
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.4548	1
Entamoeba histolytica	cysteine protease, putative	0.0126	0.1844	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0126	0.1844	0.4054
Leishmania major	cathepsin L-like protease	0.0232	0.4548	1
Plasmodium vivax	vivapain-1	0.0126	0.1844	0.4054
Leishmania major	cathepsin L-like protease	0.0232	0.4548	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0232	0.4548	0.4548
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0232	0.4548	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0175	0.3093	0.68
Onchocerca volvulus	Cathepsin F homolog	0.0232	0.4548	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0126	0.1844	0.4054
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0232	0.4548	0.4548
Echinococcus granulosus	cathepsin L	0.0126	0.1844	0.1844
Trypanosoma cruzi	cysteine protease, putative	0.0126	0.1844	0.1844
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0126	0.1844	0.1844
Loa Loa (eye worm)	hypothetical protein	0.016	0.2704	0.2704
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0505	0.0505
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.4548	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0232	0.4548	0.4548
Echinococcus multilocularis	cathepsin b	0.0448	1	1
Plasmodium vivax	vivapain-3	0.0126	0.1844	0.4054
Echinococcus multilocularis	cathepsin b	0.0448	1	1
Brugia malayi	Cathepsin L-like precursor	0.0232	0.4548	0.4548
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0232	0.4548	1
Echinococcus multilocularis	cathepsin L	0.0126	0.1844	0.1844
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0448	1	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0126	0.1844	0.4054
Echinococcus granulosus	cathepsin b	0.0448	1	1
Giardia lamblia	Cathepsin B precursor	0.0175	0.3093	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.4548	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0126	0.1844	0.1844
Entamoeba histolytica	cysteine protease, putative	0.0126	0.1844	0.4054
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0145	0.2339	0.2339
Echinococcus multilocularis	cathepsin L cysteine protease	0.0232	0.4548	0.4548
Echinococcus granulosus	cathepsin l1	0.0232	0.4548	0.4548
Entamoeba histolytica	cysteine proteinase, putative	0.0126	0.1844	0.4054
Plasmodium vivax	vivapain-2	0.0232	0.4548	1
Onchocerca volvulus		0.0232	0.4548	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0073	0.0505	0.0505
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.2704	0.5946
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.016	0.2704	0.2704
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0232	0.4548	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0232	0.4548	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0232	0.4548	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0126	0.1844	0.1844
Entamoeba histolytica	cysteine protease, putative	0.0126	0.1844	0.4054
Brugia malayi	Papain family cysteine protease containing protein	0.0126	0.1844	0.1844
Giardia lamblia	Cathepsin B precursor	0.0175	0.3093	1
Loa Loa (eye worm)	fibroinase	0.0232	0.4548	0.4548
Brugia malayi	Cathepsin L-like precursor	0.0232	0.4548	0.4548
Leishmania major	cathepsin L-like protease	0.0232	0.4548	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0232	0.4548	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.4548	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0232	0.4548	1
Entamoeba histolytica	cysteine proteinase, putative	0.0232	0.4548	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0505	0.0505
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0145	0.2339	0.2339
Echinococcus granulosus	cathepsin l1	0.016	0.2704	0.2704
Entamoeba histolytica	cysteine protease, putative	0.0126	0.1844	0.4054
Loa Loa (eye worm)	hypothetical protein	0.016	0.2704	0.2704
Echinococcus multilocularis	cysteine protease	0.0232	0.4548	0.4548
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0232	0.4548	1
Onchocerca volvulus		0.0232	0.4548	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.2704	0.2704
Leishmania major	cathepsin L-like protease	0.0232	0.4548	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0505	0.0505
Entamoeba histolytica	cysteine proteinase, putative	0.0232	0.4548	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.016	0.2704	0.5946
Brugia malayi	Cathepsin L-like precursor	0.016	0.2704	0.2704
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0232	0.4548	1
Entamoeba histolytica	cysteine protease, putative	0.0232	0.4548	1
Leishmania major	cathepsin L-like protease	0.0232	0.4548	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0126	0.1844	0.1844
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0232	0.4548	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0232	0.4548	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0232	0.4548	1
Onchocerca volvulus		0.0232	0.4548	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0232	0.4548	0.4548
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0232	0.4548	1
Brugia malayi	Cathepsin L-like precursor	0.0232	0.4548	0.4548
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0145	0.2339	0.2339
Brugia malayi	Papain family cysteine protease containing protein	0.0232	0.4548	0.4548
Echinococcus multilocularis	cysteine protease	0.0232	0.4548	0.4548
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0232	0.4548	0.4548
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0232	0.4548	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0232	0.4548	1
Entamoeba histolytica	cysteine proteinase 2	0.0126	0.1844	0.4054
Echinococcus multilocularis	cathepsin L cysteine protease	0.0232	0.4548	0.4548
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0232	0.4548	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0175	0.3093	0.4618
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0126	0.1844	0.4054
Onchocerca volvulus		0.0232	0.4548	1
Loa Loa (eye worm)	cathepsin B	0.0175	0.3093	0.3093
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0126	0.1844	0.1844
Loa Loa (eye worm)	ctsf protein	0.0232	0.4548	0.4548
Trypanosoma cruzi	cysteine peptidase, putative	0.0232	0.4548	0.4548
Onchocerca volvulus	Cathepsin L homolog	0.0232	0.4548	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0232	0.4548	1
Plasmodium vivax	vivapain-2	0.0232	0.4548	1
Entamoeba histolytica	cysteine protease, putative	0.0126	0.1844	0.4054
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0232	0.4548	0.4548
Loa Loa (eye worm)	hypothetical protein	0.0448	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0232	0.4548	1
Giardia lamblia	Cathepsin B precursor	0.0175	0.3093	1
Onchocerca volvulus		0.0232	0.4548	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0126	0.1844	0.1844
Loa Loa (eye worm)	cysteine protease	0.0232	0.4548	0.4548
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.4548	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.4548	1
Onchocerca volvulus		0.016	0.2704	0.5946
Entamoeba histolytica	cysteine protease, putative	0.0126	0.1844	0.4054
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0448	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.4548	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0136	0.2097	0.461
Entamoeba histolytica	cysteine protease, putative	0.0126	0.1844	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0126	0.1844	0.4054
Echinococcus granulosus	cathepsin b	0.0448	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0448	1	1
Loa Loa (eye worm)	hypothetical protein	0.0126	0.1853	0.1853
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0232	0.4548	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0073	0.0505	0.0505
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0448	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0232	0.4548	1
Brugia malayi	Papain family cysteine protease containing protein	0.0126	0.1844	0.1844
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0126	0.1844	0.1844
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.4548	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0232	0.4548	0.4548
Loa Loa (eye worm)	hypothetical protein	0.0232	0.4548	0.4548
Toxoplasma gondii	cathepsin B	0.0175	0.3093	0.68
Plasmodium vivax	unspecified product	0.0126	0.1844	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0232	0.4548	0.4548
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0232	0.4548	1
Brugia malayi	cathepsin L-like precursor	0.016	0.2704	0.2704
Schistosoma mansoni	cathepsin F (C01 family)	0.0232	0.4548	0.4548
Brugia malayi	Cathepsin L-like cysteine proteinase	0.016	0.2704	0.2704
Entamoeba histolytica	cysteine proteinase, putative	0.0126	0.1844	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.4548	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.4548	1
Entamoeba histolytica	cysteine protease, putative	0.0126	0.1844	0.4054
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0232	0.4548	0.4548
Schistosoma mansoni	voltage-gated potassium channel	0.0158	0.2677	0.2677
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0448	1	1
Echinococcus granulosus	cysteine protease	0.0126	0.1844	0.1844
Entamoeba histolytica	cysteine protease, putative	0.0126	0.1844	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0232	0.4548	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.4548	1
Brugia malayi	Cathepsin L-like precursor	0.0232	0.4548	0.4548
Leishmania major	cathepsin L-like protease	0.0232	0.4548	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0232	0.4548	0.4548
Brugia malayi	Cathepsin L-like precursor	0.0232	0.4548	0.4548
Toxoplasma gondii	cathepsin CPL	0.0232	0.4548	1
Entamoeba histolytica	cysteine protease, putative	0.0126	0.1844	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.4548	1
Onchocerca volvulus		0.0232	0.4548	1
Entamoeba histolytica	cysteine protease, putative	0.0126	0.1844	0.4054
Schistosoma mansoni	cathepsin F (C01 family)	0.016	0.2704	0.2704
Entamoeba histolytica	cysteine proteinase, putative	0.0126	0.1844	0.4054
Schistosoma mansoni	cathepsin s	0.0073	0.0505	0.0505
Entamoeba histolytica	cysteine proteinase, putative	0.0126	0.1844	0.4054
Onchocerca volvulus	Cathepsin L homolog	0.0232	0.4548	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0232	0.4548	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0232	0.4548	0.4548
Trypanosoma cruzi	cysteine peptidase, putative	0.0126	0.1844	0.1844
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0232	0.4548	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0232	0.4548	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0505	0.0505
Trypanosoma cruzi	cruzipain precursor, putative	0.0073	0.0505	0.0505
Leishmania major	cathepsin L-like protease	0.0232	0.4548	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0073	0.0505	0.0505
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0175	0.3093	0.3093
Brugia malayi	Cathepsin L-like precursor	0.016	0.2704	0.2704
Leishmania major	cathepsin L-like protease	0.0232	0.4548	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0145	0.2339	0.2339
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0232	0.4548	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0175	0.3093	0.3093
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0126	0.1844	0.4054
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0136	0.2097	0.461
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0232	0.4548	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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: CHEMBL2145078

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 1697916