TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 424.45 | Formula: C22H24N4O5
H donors: 3 H acceptors: 2 LogP: 2.62 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(cc(c1OC)OC)C(=O)NCC(=O)N/N=C/c1c(C)[nH]c2c1cccc2
InChi: 1S/C22H24N4O5/c1-13-16(15-7-5-6-8-17(15)25-13)11-24-26-20(27)12-23-22(28)14-9-18(29-2)21(31-4)19(10-14)30-3/h5-11,25H,12H2,1-4H3,(H,23,28)(H,26,27)/b24-11+
InChiKey: ZLLSOADPCQSAIY-BHGWPJFGSA-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	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0348	1	1
Leishmania major	cathepsin L-like protease	0.0348	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0198	0.3749	0.3749
Entamoeba histolytica	cysteine proteinase, putative	0.0348	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0348	1	1
Giardia lamblia	Cathepsin B precursor	0.0108	0	0.5
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0234	0.5265	0.5146
Entamoeba histolytica	cysteine protease, putative	0.0348	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0114	0.0245	0.0245
Brugia malayi	cathepsin L-like precursor	0.0234	0.5265	0.5146
Trypanosoma cruzi	cysteine peptidase, putative	0.0348	1	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0198	0.3749	0.3592
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0348	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	1	1
Onchocerca volvulus		0.0348	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0348	1	1
Leishmania major	cathepsin L-like protease	0.0348	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0348	1	1
Plasmodium vivax	vivapain-1	0.0181	0.3056	0.2881
Leishmania major	cysteine peptidase A (CPA)	0.0348	1	1
Giardia lamblia	Cathepsin B precursor	0.0108	0	0.5
Trypanosoma cruzi	cysteine protease, putative	0.0181	0.3056	0.3056
Entamoeba histolytica	cysteine proteinase, putative	0.0348	1	1
Echinococcus granulosus	cathepsin b	0.0198	0.3749	0.0998
Trypanosoma cruzi	cysteine proteinase, putative	0.0181	0.3056	0.3056
Loa Loa (eye worm)	hypothetical protein	0.0234	0.5265	0.5265
Schistosoma mansoni	cathepsin F (C01 family)	0.0348	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0114	0.0245	0.0245
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0181	0.3056	0.3056
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.5265	0.5265
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	1	1
Plasmodium vivax	unspecified product	0.0181	0.3056	0.2881
Onchocerca volvulus	Cathepsin F homolog	0.0348	1	1
Onchocerca volvulus		0.0348	1	1
Leishmania major	cathepsin L-like protease	0.0348	1	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0245	0.0245
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0348	1	1
Loa Loa (eye worm)	hypothetical protein	0.0234	0.5265	0.5265
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	1	1
Echinococcus multilocularis	cathepsin b	0.0198	0.3749	0.0998
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0348	1	1
Loa Loa (eye worm)	fibroinase	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0181	0.3056	0.3056
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0198	0.3749	0.3749
Onchocerca volvulus		0.0348	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0234	0.5265	0.5265
Brugia malayi	Cathepsin L-like precursor	0.0348	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0198	0.3749	0.3749
Leishmania major	cathepsin L-like protease	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0181	0.3056	0.3056
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0348	1	1
Echinococcus granulosus	cathepsin l1	0.0348	1	1
Leishmania major	cathepsin L-like protease	0.0348	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0348	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0348	1	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0245	0.0245
Plasmodium vivax	vivapain-2	0.0348	1	1
Echinococcus granulosus	cathepsin b	0.0198	0.3749	0.0998
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0348	1	1
Loa Loa (eye worm)	hypothetical protein	0.0198	0.3749	0.3749
Echinococcus multilocularis	cysteine protease	0.0348	1	1
Plasmodium vivax	vivapain-3	0.0181	0.3056	0.2881
Trypanosoma cruzi	cysteine peptidase, putative	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	1	1
Loa Loa (eye worm)	hypothetical protein	0.0348	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0181	0.3056	0.3056
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0348	1	1
Onchocerca volvulus		0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	1	1
Brugia malayi	Cathepsin L-like precursor	0.0348	1	1
Echinococcus granulosus	cathepsin l1	0.0234	0.5265	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0234	0.5265	0.5265
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0348	1	1
Schistosoma mansoni	cathepsin s	0.0114	0.0245	0.0245
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0348	1	1
Onchocerca volvulus		0.0348	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0348	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0181	0.3056	0.3056
Onchocerca volvulus		0.0348	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0348	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0114	0.0245	0.0245
Echinococcus multilocularis	cathepsin b	0.0198	0.3749	0.0998
Echinococcus multilocularis	cathepsin L cysteine protease	0.0348	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0181	0.3056	0.3056
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0198	0.3749	0.3749
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0181	0.3056	0.3056
Onchocerca volvulus	Cathepsin L homolog	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	1	1
Loa Loa (eye worm)	hypothetical protein	0.0234	0.5265	0.5265
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0348	1	1
Giardia lamblia	Cathepsin B precursor	0.0108	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0348	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0198	0.3749	0.3749
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0348	1	1
Loa Loa (eye worm)	hypothetical protein	0.0114	0.0245	0.0245
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0181	0.3056	0.3056
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0348	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0348	1	1
Echinococcus multilocularis	cysteine protease	0.0348	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0181	0.3056	0.2881
Plasmodium vivax	vivapain-2	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0234	0.5265	0.5265
Trypanosoma cruzi	cysteine proteinase, putative	0.0181	0.3056	0.3056
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0348	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0348	1	1
Brugia malayi	Cathepsin L-like precursor	0.0234	0.5265	0.5146
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	1	1
Loa Loa (eye worm)	ctsf protein	0.0348	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0234	0.5265	0.3182
Brugia malayi	Cathepsin L-like precursor	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0181	0.3056	0.3056
Brugia malayi	Cathepsin L-like precursor	0.0234	0.5265	0.5146
Onchocerca volvulus		0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0348	1	1
Leishmania major	cathepsin L-like protease	0.0348	1	1
Leishmania major	cathepsin L-like protease	0.0348	1	1
Loa Loa (eye worm)	cysteine protease	0.0348	1	1
Brugia malayi	Cathepsin L-like precursor	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	1	1
Toxoplasma gondii	cathepsin CPL	0.0348	1	1
Leishmania major	cathepsin L-like protease	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0348	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0348	1	1
Brugia malayi	Cathepsin L-like precursor	0.0348	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0348	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0348	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0181	0.3056	0.2881

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (binding)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	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: CHEMBL1996846

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 1644221