TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 578.654 | Formula: C30H31FN4O5S
H donors: 1 H acceptors: 4 LogP: 4.28 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc2ncnc(c2cc1OCCN1CCOCC1)Nc1ccc(cc1)CS(=O)(=O)/C=C/c1ccc(cc1)F
InChi: 1S/C30H31FN4O5S/c1-38-28-19-27-26(18-29(28)40-16-13-35-11-14-39-15-12-35)30(33-21-32-27)34-25-8-4-23(5-9-25)20-41(36,37)17-10-22-2-6-24(31)7-3-22/h2-10,17-19,21H,11-16,20H2,1H3,(H,32,33,34)/b17-10+
InChiKey: JUPIRBLQFUOEFN-LICLKQGHSA-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
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0214	0.2083	0.2083
Loa Loa (eye worm)	fibroinase	0.0214	0.2083	0.2019
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0214	0.2083	0.9862
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0216	0.2112	0.2112
Echinococcus multilocularis	cysteine protease	0.0214	0.2083	0.2083
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0216	0.2112	1
Echinococcus multilocularis	cysteine protease	0.0214	0.2083	0.2083
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0663	0.0588
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0122	0.008	0.008
Echinococcus multilocularis	cathepsin L cysteine protease	0.0214	0.2083	0.2083
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0214	0.2083	0.9862
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0149	0.0663	0.3138
Brugia malayi	Cathepsin L-like precursor	0.0214	0.2083	0.2083
Toxoplasma gondii	cathepsin B	0.0216	0.2112	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0214	0.2083	1
Plasmodium vivax	vivapain-2	0.0214	0.2083	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.2083	0.9862
Onchocerca volvulus	Cathepsin L homolog	0.0214	0.2083	1
Entamoeba histolytica	cysteine proteinase, putative	0.0214	0.2083	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0149	0.0663	0.0663
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0214	0.2083	0.2019
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0214	0.2083	0.2083
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0214	0.2083	0.9862
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0214	0.2083	0.9862
Trypanosoma cruzi	cysteine peptidase, putative	0.0214	0.2083	0.2083
Trypanosoma cruzi	cysteine peptidase, putative	0.0214	0.2083	0.2083
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0214	0.2083	0.9862
Brugia malayi	cathepsin L-like precursor	0.0149	0.0663	0.0663
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0579	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.2083	0.9862
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0214	0.2083	0.9862
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0216	0.2112	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.2083	0.9862
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.2083	0.9862
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.2083	0.9862
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0214	0.2083	0.9862
Brugia malayi	Trypsin family protein	0.0122	0.008	0.008
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.2083	0.9862
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0214	0.2083	0.9862
Schistosoma mansoni	cathepsin F (C01 family)	0.0214	0.2083	0.2083
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0216	0.2112	0.2112
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.2083	0.9862
Plasmodium vivax	vivapain-2	0.0214	0.2083	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0214	0.2083	0.2083
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0214	0.2083	0.9862
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0122	0.008	0.008
Onchocerca volvulus		0.0214	0.2083	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.2083	0.9862
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0214	0.2083	0.9862
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0214	0.2083	1
Echinococcus granulosus	cathepsin l1	0.0214	0.2083	0.2083
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0149	0.0663	0.0663
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0214	0.2083	0.2083
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0214	0.2083	0.9862
Loa Loa (eye worm)	cathepsin B	0.0216	0.2112	0.2048
Onchocerca volvulus		0.0214	0.2083	1
Onchocerca volvulus		0.0149	0.0663	0.291
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.2083	0.9862
Onchocerca volvulus		0.0214	0.2083	1
Brugia malayi	Cathepsin L-like precursor	0.0214	0.2083	0.2083
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0214	0.2083	1
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0663	0.0588
Brugia malayi	Cathepsin L-like precursor	0.0214	0.2083	0.2083
Brugia malayi	Cathepsin L-like precursor	0.0214	0.2083	0.2083
Echinococcus multilocularis	cathepsin L cysteine protease	0.0214	0.2083	0.2083
Trypanosoma cruzi	cysteine peptidase, putative	0.0214	0.2083	0.2083
Onchocerca volvulus	Cathepsin F homolog	0.0214	0.2083	1
Giardia lamblia	Cathepsin B precursor	0.0216	0.2112	0.5
Brugia malayi	Cathepsin L-like precursor	0.0214	0.2083	0.2083
Onchocerca volvulus		0.0214	0.2083	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0214	0.2083	0.9862
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0214	0.2083	0.9862
Onchocerca volvulus		0.0214	0.2083	1
Loa Loa (eye worm)	hypothetical protein	0.0214	0.2083	0.2019
Giardia lamblia	Cathepsin B precursor	0.0216	0.2112	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0214	0.2083	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0149	0.0663	0.3138
Onchocerca volvulus		0.0214	0.2083	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0214	0.2083	0.2083
Schistosoma mansoni	cathepsin F (C01 family)	0.0149	0.0663	0.0663
Brugia malayi	Cathepsin L-like precursor	0.0214	0.2083	0.2083
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0214	0.2083	0.9862
Brugia malayi	Cathepsin L-like precursor	0.0149	0.0663	0.0663
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.2083	0.9862
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0579	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.2083	0.9862
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0214	0.2083	0.9862
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0214	0.2083	0.9862
Entamoeba histolytica	cysteine proteinase, putative	0.0214	0.2083	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.2083	0.9862
Brugia malayi	Cathepsin L-like precursor	0.0149	0.0663	0.0663
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.2083	0.9862
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0214	0.2083	0.9862
Echinococcus granulosus	cathepsin b	0.0579	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0579	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.2083	0.9862
Trypanosoma cruzi	cysteine peptidase, putative	0.0214	0.2083	0.2083
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0579	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0214	0.2083	0.9862
Loa Loa (eye worm)	cysteine protease	0.0214	0.2083	0.2019
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0214	0.2083	0.9862
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0214	0.2083	0.9862
Loa Loa (eye worm)	ctsf protein	0.0214	0.2083	0.2019
Loa Loa (eye worm)	hypothetical protein	0.0149	0.0663	0.0588
Giardia lamblia	Cathepsin B precursor	0.0216	0.2112	0.5
Brugia malayi	Papain family cysteine protease containing protein	0.0214	0.2083	0.2083
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0216	0.2112	1
Echinococcus multilocularis	cathepsin b	0.0579	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0149	0.0663	0.3182
Echinococcus granulosus	cathepsin l1	0.0149	0.0663	0.0663
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0214	0.2083	0.2019
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0214	0.2083	0.9862
Entamoeba histolytica	cysteine protease, putative	0.0214	0.2083	1
Onchocerca volvulus		0.0214	0.2083	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0214	0.2083	0.9862
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0579	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0214	0.2083	0.2083
Echinococcus granulosus	cathepsin b	0.0579	1	1
Loa Loa (eye worm)	hypothetical protein	0.0579	1	1
Echinococcus multilocularis	cathepsin b	0.0579	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	0 uM	Concentration of the compound required to inhibit growth of human breast (MCF-7/ADR) cell line; nt = not tested	ChEMBL.	14684300
GI50 (functional)	0 uM	Concentration of the compound required to inhibit growth of human prostate (DU145) cell line; nt = not tested	ChEMBL.	14684300
GI50 (functional)	= 36 uM	Concentration required to inhibit growth of human ovarian (SK-OV3) cell line	ChEMBL.	14684300
GI50 (functional)	= 36 uM	Concentration required to inhibit growth of human ovarian (SK-OV3) cell line	ChEMBL.	14684300
GI50 (functional)	= 48 uM	Concentration required to inhibit growth of human ovarian (OVCAR8) cell line	ChEMBL.	14684300
GI50 (functional)	= 48 uM	Concentration required to inhibit growth of human ovarian (OVCAR8) cell line	ChEMBL.	14684300
GI50 (functional)	= 66 uM	Concentration required to inhibit growth of human renal (ACHN) cell line	ChEMBL.	14684300
GI50 (functional)	= 66 uM	Concentration required to inhibit growth of human renal (ACHN) cell line	ChEMBL.	14684300
GI50 (functional)	= 100 uM	Concentration required to inhibit growth of human breast (MCF-7) cell line	ChEMBL.	14684300
GI50 (functional)	= 100 uM	Concentration required to inhibit growth of human CNS (U251) cell line	ChEMBL.	14684300
GI50 (functional)	= 100 uM	Concentration required to inhibit growth of human colon (SW620) cell line	ChEMBL.	14684300
GI50 (functional)	= 100 uM	Concentration required to inhibit growth of human colon (HT-29) cell line	ChEMBL.	14684300
GI50 (functional)	= 100 uM	Concentration required to inhibit growth of human lung (H522) cell line	ChEMBL.	14684300
GI50 (functional)	= 100 uM	Concentration required to inhibit growth of human melanoma (UACC62) cell line	ChEMBL.	14684300
GI50 (functional)	= 100 uM	Concentration required to inhibit growth of human prostate (PC3) cell line	ChEMBL.	14684300
GI50 (functional)	= 100 uM	Concentration required to inhibit growth of human breast (MCF-7) cell line	ChEMBL.	14684300
GI50 (functional)	= 100 uM	Concentration required to inhibit growth of human CNS (U251) cell line	ChEMBL.	14684300
GI50 (functional)	= 100 uM	Concentration required to inhibit growth of human colon (SW620) cell line	ChEMBL.	14684300
GI50 (functional)	= 100 uM	Concentration required to inhibit growth of human colon (HT-29) cell line	ChEMBL.	14684300
GI50 (functional)	= 100 uM	Concentration required to inhibit growth of human melanoma (UACC62) cell line	ChEMBL.	14684300
GI50 (functional)	= 100 uM	Concentration required to inhibit growth of human prostate (PC3) cell line	ChEMBL.	14684300

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 277651