TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 528.619 | Formula: C30H28N2O5S
H donors: 2 H acceptors: 4 LogP: 7.04 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCCC(=O)c1ccc2c(c1)sc(n2)NCCCCOc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
InChi: 1S/C30H28N2O5S/c1-2-8-23(33)20-11-12-22-28(15-20)38-30(32-22)31-13-6-7-14-36-21-16-24(34)29-25(35)18-26(37-27(29)17-21)19-9-4-3-5-10-19/h3-5,9-12,15-18,34H,2,6-8,13-14H2,1H3,(H,31,32)
InChiKey: KZLLLPMXGBABTJ-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Giardia lamblia	Cathepsin B precursor	0.0061	0.0409	0.5
Onchocerca volvulus		0.0109	0.5699	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0074	0.1813	0.1813
Echinococcus multilocularis	cysteine protease	0.0109	0.5699	0.5699
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.5699	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1813	0.1464
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0061	0.0409	0.0409
Trypanosoma cruzi	cysteine peptidase, putative	0.0109	0.5699	0.5699
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0109	0.5699	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0061	0.0409	0.0718
Loa Loa (eye worm)	ctsf protein	0.0109	0.5699	0.5515
Echinococcus multilocularis	cysteine protease	0.0109	0.5699	0.5699
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0109	0.5699	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0074	0.1813	0.1813
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0061	0.0409	0.0409
Onchocerca volvulus	Cathepsin L homolog	0.0109	0.5699	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0109	0.5699	0.5699
Brugia malayi	Cathepsin L-like precursor	0.0109	0.5699	0.5699
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.1813	0.3182
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.5699	1
Onchocerca volvulus	Cathepsin F homolog	0.0109	0.5699	1
Leishmania major	cathepsin L-like protease	0.0109	0.5699	1
Brugia malayi	cathepsin L-like precursor	0.0074	0.1813	0.1813
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0109	0.5699	1
Plasmodium vivax	vivapain-2	0.0109	0.5699	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0109	0.5699	1
Loa Loa (eye worm)	cysteine protease	0.0109	0.5699	0.5515
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0109	0.5699	1
Brugia malayi	Cathepsin L-like precursor	0.0109	0.5699	0.5699
Entamoeba histolytica	cysteine proteinase, putative	0.0074	0.1813	0.3182
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1813	0.1464
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0109	0.5699	0.5515
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.5699	1
Leishmania major	cathepsin L-like protease	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.5699	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0109	0.5699	0.5515
Onchocerca volvulus		0.0109	0.5699	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0109	0.5699	0.5699
Brugia malayi	Cathepsin L-like precursor	0.0109	0.5699	0.5699
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0109	0.5699	1
Giardia lamblia	Cathepsin B precursor	0.0061	0.0409	0.5
Onchocerca volvulus		0.0109	0.5699	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0109	0.5699	0.5699
Trypanosoma cruzi	cruzipain precursor, putative	0.0109	0.5699	0.5699
Leishmania major	cathepsin L-like protease	0.0109	0.5699	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.5699	1
Onchocerca volvulus		0.0109	0.5699	1
Onchocerca volvulus	Cathepsin L homolog	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.5699	1
Giardia lamblia	Cathepsin B precursor	0.0061	0.0409	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.5699	1
Toxoplasma gondii	cathepsin CPL	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0109	0.5699	1
Leishmania major	cathepsin L-like protease	0.0109	0.5699	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0109	0.5699	0.5699
Plasmodium vivax	vivapain-2	0.0109	0.5699	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0109	0.5699	0.5699
Brugia malayi	Cathepsin L-like precursor	0.0109	0.5699	0.5699
Onchocerca volvulus		0.0109	0.5699	1
Loa Loa (eye worm)	hypothetical protein	0.0109	0.5699	0.5515
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0109	0.5699	1
Brugia malayi	Papain family cysteine protease containing protein	0.0109	0.5699	0.5699
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.5699	1
Brugia malayi	Cathepsin L-like precursor	0.0074	0.1813	0.1813
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.5699	1
Entamoeba histolytica	cysteine protease, putative	0.0109	0.5699	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0109	0.5699	0.5699
Leishmania major	cathepsin L-like protease	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0074	0.1813	0.3182
Brugia malayi	Cathepsin L-like precursor	0.0074	0.1813	0.1813
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0109	0.5699	1
Leishmania major	cysteine peptidase A (CPA)	0.0109	0.5699	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0109	0.5699	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0109	0.5699	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0109	0.5699	1
Leishmania major	cathepsin L-like protease	0.0109	0.5699	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1813	0.1464
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0109	0.5699	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.5699	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0109	0.5699	0.5699
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0109	0.5699	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0109	0.5699	1
Leishmania major	cathepsin L-like protease	0.0109	0.5699	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0109	0.5699	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0109	0.5699	0.5699
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0109	0.5699	1
Echinococcus granulosus	cathepsin l1	0.0109	0.5699	0.5699
Brugia malayi	Cathepsin L-like precursor	0.0109	0.5699	0.5699
Onchocerca volvulus		0.0109	0.5699	1
Leishmania major	cathepsin L-like protease	0.0109	0.5699	1
Echinococcus granulosus	cathepsin l1	0.0074	0.1813	0.1813
Loa Loa (eye worm)	fibroinase	0.0109	0.5699	0.5515
Trypanosoma cruzi	cysteine peptidase, putative	0.0109	0.5699	0.5699
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0061	0.0409	0.0718
Schistosoma mansoni	cathepsin F (C01 family)	0.0109	0.5699	0.5699
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0074	0.1813	0.1813
Entamoeba histolytica	cysteine proteinase, putative	0.0109	0.5699	1
Entamoeba histolytica	cysteine proteinase, putative	0.0109	0.5699	1
Brugia malayi	Cathepsin L-like precursor	0.0109	0.5699	0.5699
Onchocerca volvulus		0.0109	0.5699	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0109	0.5699	0.5699

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 7.169 ug ml-1	Cytotoxicity against human HeLa cells after 48 hrs by SRB assay	ChEMBL.	26514745
IC50 (functional)	= 41.58 ug ml-1	Cytotoxicity against human SKOV3 cells after 48 hrs by SRB assay	ChEMBL.	26514745

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	26514745

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: CHEMBL3633512

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 1942322