TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 612.628 | Formula: C32H25FN4O6S
H donors: 1 H acceptors: 4 LogP: 5.77 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(c(c1)F)C(=O)Cn1c(=O)c2cc(sc2n(c1=O)Cc1ccc(cc1)c1ccccc1c1[nH]oc(=O)n1)CC
InChi: 1S/C32H25FN4O6S/c1-3-21-15-25-29(39)36(17-27(38)24-13-12-20(42-2)14-26(24)33)32(41)37(30(25)44-21)16-18-8-10-19(11-9-18)22-6-4-5-7-23(22)28-34-31(40)43-35-28/h4-15H,3,16-17H2,1-2H3,(H,34,35,40)
InChiKey: GFFNNVTXYHZMSR-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	angiotensin II receptor, type 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	angiotensin II receptor, type 1	359 aa	403 aa	19.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	cysteine peptidase, putative	0.022	0.1271	0.1271
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.022	0.1271	0.5095
Entamoeba histolytica	cysteine proteinase, putative	0.0156	0.0404	0.3182
Echinococcus granulosus	cathepsin b	0.0871	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.022	0.1271	0.1271
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.022	0.1271	0.5095
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.022	0.1271	0.5095
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.022	0.1271	0.5095
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.022	0.1271	0.5095
Echinococcus granulosus	cathepsin l cysteine peptidase	0.022	0.1271	0.1271
Loa Loa (eye worm)	cathepsin B	0.0312	0.2494	0.2178
Trypanosoma cruzi	cysteine peptidase, putative	0.022	0.1271	0.1271
Echinococcus granulosus	cathepsin L cysteine proteinase	0.022	0.1271	0.1271
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.022	0.1271	0.5095
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.022	0.1271	0.5095
Loa Loa (eye worm)	cysteine protease	0.022	0.1271	0.0903
Onchocerca volvulus		0.022	0.1271	1
Loa Loa (eye worm)	ctsf protein	0.022	0.1271	0.0903
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0156	0.0404	0.0404
Echinococcus multilocularis	cathepsin L cysteine protease	0.022	0.1271	0.1271
Schistosoma mansoni	cathepsin F (C01 family)	0.022	0.1271	0.1271
Onchocerca volvulus		0.022	0.1271	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.022	0.1271	0.5095
Echinococcus multilocularis	cysteine protease	0.022	0.1271	0.1271
Giardia lamblia	Cathepsin B precursor	0.0312	0.2494	0.5
Brugia malayi	cathepsin L-like precursor	0.0156	0.0404	0.0404
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.022	0.1271	0.5095
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0312	0.2494	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.022	0.1271	0.5095
Schistosoma mansoni	cathepsin F (C01 family)	0.022	0.1271	0.1271
Loa Loa (eye worm)	fibroinase	0.022	0.1271	0.0903
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0312	0.2494	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.022	0.1271	0.1271
Plasmodium vivax	vivapain-2	0.022	0.1271	1
Onchocerca volvulus		0.022	0.1271	1
Brugia malayi	Cathepsin L-like precursor	0.022	0.1271	0.1271
Plasmodium vivax	vivapain-2	0.022	0.1271	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.022	0.1271	0.5095
Trypanosoma cruzi	cysteine peptidase, putative	0.022	0.1271	0.1271
Schistosoma mansoni	cathepsin F (C01 family)	0.0156	0.0404	0.0404
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.022	0.1271	0.5095
Brugia malayi	Papain family cysteine protease containing protein	0.022	0.1271	0.1271
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.022	0.1271	0.5095
Entamoeba histolytica	cysteine protease, putative	0.022	0.1271	1
Brugia malayi	Cathepsin L-like precursor	0.022	0.1271	0.1271
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.022	0.1271	0.1271
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0404	0.1621
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.022	0.1271	0.5095
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0312	0.2494	1
Onchocerca volvulus		0.022	0.1271	1
Trypanosoma cruzi	cruzipain precursor, putative	0.022	0.1271	0.1271
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.022	0.1271	0.5095
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.022	0.1271	0.5095
Onchocerca volvulus	Cathepsin F homolog	0.022	0.1271	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.022	0.1271	0.5095
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.022	0.1271	0.5095
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.022	0.1271	0.5095
Brugia malayi	Cathepsin L-like precursor	0.022	0.1271	0.1271
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.022	0.1271	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0312	0.2494	0.2494
Entamoeba histolytica	cysteine proteinase, putative	0.022	0.1271	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.022	0.1271	0.5095
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.022	0.1271	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.022	0.1271	0.5095
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.022	0.1271	0.5095
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.022	0.1271	0.0903
Brugia malayi	Cathepsin L-like precursor	0.0156	0.0404	0.0404
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.022	0.1271	0.5095
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0871	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0156	0.0404	0.1621
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.022	0.1271	0.5095
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.022	0.1271	0.5095
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.022	0.1271	0.5095
Echinococcus multilocularis	cathepsin L cysteine protease	0.022	0.1271	0.1271
Giardia lamblia	Cathepsin B precursor	0.0312	0.2494	0.5
Onchocerca volvulus		0.022	0.1271	1
Echinococcus granulosus	cathepsin l1	0.022	0.1271	0.1271
Brugia malayi	Cathepsin L-like precursor	0.0156	0.0404	0.0404
Brugia malayi	Cathepsin L-like precursor	0.022	0.1271	0.1271
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0156	0.0404	0.0404
Onchocerca volvulus		0.022	0.1271	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.022	0.1271	1
Giardia lamblia	Cathepsin B precursor	0.0312	0.2494	0.5
Echinococcus multilocularis	cysteine protease	0.022	0.1271	0.1271
Brugia malayi	Cathepsin L-like precursor	0.022	0.1271	0.1271
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.022	0.1271	0.5095
Brugia malayi	Cathepsin L-like precursor	0.022	0.1271	0.1271
Onchocerca volvulus	Cathepsin L homolog	0.022	0.1271	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0871	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0871	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0871	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.022	0.1271	0.5095
Echinococcus multilocularis	cathepsin b	0.0871	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0312	0.2494	0.2494
Echinococcus multilocularis	cathepsin b	0.0871	1	1
Echinococcus granulosus	cathepsin l1	0.0156	0.0404	0.0404
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.022	0.1271	0.5095
Onchocerca volvulus	Cathepsin L homolog	0.022	0.1271	1
Entamoeba histolytica	cysteine proteinase, putative	0.022	0.1271	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.022	0.1271	0.5095
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.022	0.1271	0.5095
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.022	0.1271	0.0903
Onchocerca volvulus		0.022	0.1271	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.022	0.1271	0.5095
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.022	0.1271	0.5095
Toxoplasma gondii	cathepsin B	0.0312	0.2494	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.022	0.1271	0.5095
Echinococcus granulosus	cathepsin b	0.0871	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0871	1	1
Loa Loa (eye worm)	hypothetical protein	0.022	0.1271	0.0903
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.022	0.1271	0.5095
Loa Loa (eye worm)	hypothetical protein	0.0871	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.022	0.1271	0.5095

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.5 nM	BindingDB_Patents: Binding Assay. Binding assay using human AT1.	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: CHEMBL3640127

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1994777