TDR Targets

Basic information

Technical information

TDR Targets ID: 1410206
Name: MLS000570335
MW: 438.43 | Formula: C23H22N2O7
H donors: 2 H acceptors: 3 LogP: 2.79 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: COc1c(OC)cc(cc1NC(=O)c1ccco1)C(=O)OCC(=O)NCc1ccccc1
InChi: 1S/C23H22N2O7/c1-29-19-12-16(11-17(21(19)30-2)25-22(27)18-9-6-10-31-18)23(28)32-14-20(26)24-13-15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3,(H,24,26)(H,25,27)
InChiKey: PVBVLIVANDNATI-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

SMR000150372
ZINC02635751
T5231181

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	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
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0465	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0465	1	1
Echinococcus multilocularis	cathepsin b	0.0363	0.6475	0.609
Brugia malayi	cathepsin B-like cysteine proteinase	0.0363	0.6475	0.6397
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0465	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0243	0.233	0.233
Trypanosoma cruzi	cysteine peptidase, putative	0.0465	1	1
Echinococcus granulosus	cathepsin b	0.0363	0.6475	0.609
Toxoplasma gondii	cathepsin CPL	0.0465	1	1
Echinococcus multilocularis	cysteine protease	0.0465	1	1
Loa Loa (eye worm)	fibroinase	0.0465	1	1
Onchocerca volvulus		0.0465	1	1
Leishmania major	cathepsin L-like protease	0.0465	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0243	0.233	0.233
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0465	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0465	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0243	0.233	0.233
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0243	0.233	0.233
Onchocerca volvulus		0.0465	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0363	0.6475	0.6475
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0465	1	1
Leishmania major	cathepsin L-like protease	0.0465	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0465	1	1
Onchocerca volvulus		0.0314	0.4771	0.4655
Leishmania major	cathepsin L-like protease	0.0465	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0465	1	1
Onchocerca volvulus		0.0465	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0465	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0465	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0243	0.233	0.216
Echinococcus multilocularis	cathepsin L	0.0243	0.233	0.1493
Leishmania major	cathepsin L-like protease	0.0465	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0465	1	1
Brugia malayi	cathepsin L-like precursor	0.0314	0.4771	0.4655
Trypanosoma cruzi	cysteine peptidase, putative	0.0243	0.233	0.233
Loa Loa (eye worm)	hypothetical protein	0.0465	1	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0465	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0363	0.6475	0.6475
Giardia lamblia	Cathepsin B precursor	0.0176	0	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0465	1	1
Schistosoma mansoni	hypothetical protein	0.0205	0.0984	0.0984
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0465	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0465	1	1
Loa Loa (eye worm)	hypothetical protein	0.0314	0.4771	0.4771
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0363	0.6475	0.6475
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0465	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0465	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0465	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0243	0.233	0.233
Schistosoma mansoni	cathepsin F (C01 family)	0.0314	0.4771	0.4771
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0243	0.233	0.233
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0465	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0465	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0465	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0465	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0465	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0465	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0465	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0465	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0314	0.4771	0.4771
Brugia malayi	Cathepsin L-like precursor	0.0465	1	1
Onchocerca volvulus		0.0465	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0465	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0465	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0243	0.233	0.233
Brugia malayi	Cathepsin L-like precursor	0.0465	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0465	1	1
Echinococcus granulosus	cathepsin L	0.0243	0.233	0.1493
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0465	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0465	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0465	1	1
Brugia malayi	Cathepsin L-like precursor	0.0314	0.4771	0.4655
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0314	0.4771	0.4655
Leishmania major	cathepsin L-like protease	0.0465	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0243	0.233	0.233
Trypanosoma cruzi	cysteine peptidase, putative	0.0465	1	1
Loa Loa (eye worm)	hypothetical protein	0.0182	0.0217	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0314	0.4771	0.4771
Echinococcus granulosus	cathepsin L cysteine protease	0.0243	0.233	0.1493
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0465	1	1
Echinococcus granulosus	cysteine protease	0.0243	0.233	0.1493
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0465	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0465	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0465	1	1
Plasmodium vivax	vivapain-2	0.0465	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0465	1	1
Giardia lamblia	Cathepsin B precursor	0.0176	0	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0465	1	1
Onchocerca volvulus		0.0465	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0465	1	1
Leishmania major	cathepsin L-like protease	0.0465	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0363	0.6475	0.6475
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0465	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0465	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0465	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0363	0.6475	0.6475
Brugia malayi	Cathepsin L-like precursor	0.0465	1	1
Loa Loa (eye worm)	ctsf protein	0.0465	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0465	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.4771	0.4771
Plasmodium vivax	vivapain-2	0.0465	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0465	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0243	0.233	0.233
Entamoeba histolytica	cysteine proteinase, putative	0.0314	0.4771	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0465	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0465	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0465	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0243	0.233	0.233
Leishmania major	cathepsin L-like protease	0.0465	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0465	1	1
Echinococcus multilocularis	cathepsin b	0.0363	0.6475	0.609
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0465	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0243	0.233	0.233
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0465	1	1
Echinococcus granulosus	cathepsin b	0.0363	0.6475	0.609
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0465	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0465	1	1
Entamoeba histolytica	cysteine protease, putative	0.0465	1	1
Onchocerca volvulus		0.0465	1	1
Brugia malayi	Cathepsin L-like precursor	0.0314	0.4771	0.4655
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0465	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0243	0.233	0.216
Brugia malayi	Cathepsin L-like precursor	0.0465	1	1
Loa Loa (eye worm)	hypothetical protein	0.0363	0.6475	0.6475
Echinococcus multilocularis	cysteine protease	0.0465	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0465	1	1
Loa Loa (eye worm)	hypothetical protein	0.0314	0.4771	0.4771
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0465	1	1
Leishmania major	cathepsin L-like protease	0.0465	1	1
Echinococcus granulosus	cathepsin l1	0.0465	1	1
Schistosoma mansoni	hypothetical protein	0.0205	0.0984	0.0984
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0465	1	1
Echinococcus granulosus	cathepsin l1	0.0314	0.4771	0.42
Trypanosoma cruzi	cysteine peptidase, putative	0.0465	1	1
Giardia lamblia	Cathepsin B precursor	0.0176	0	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0314	0.4771	0.4771
Brugia malayi	Cathepsin L-like precursor	0.0465	1	1
Loa Loa (eye worm)	cysteine protease	0.0465	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0465	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0465	1	1
Onchocerca volvulus		0.0465	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	6.3096 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.9125 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (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: CHEMBL1548390

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 1410206