TDR Targets

Basic information

Technical information

TDR Targets ID: 1245509
Name: [7-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbo nylamino]propyl]-6,8-dioxoisochromen-7-yl] cy clopentanecarboxylate
MW: 445.505 | Formula: C24H31NO7
H donors: 1 H acceptors: 4 LogP: 3.2 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(OC(C)(C)C)NCCCC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C1CCCC1
InChi: 1S/C24H31NO7/c1-23(2,3)32-22(29)25-11-7-10-17-12-16-13-19(26)24(4,20(27)18(16)14-30-17)31-21(28)15-8-5-6-9-15/h12-15H,5-11H2,1-4H3,(H,25,29)
InChiKey: XRQDESMBFVDGMJ-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

[3-[3-(tert-butoxycarbonylamino)propyl]-7-methyl-6,8-dioxo-isochromen-7-yl] cyclopentanecarboxylate
cyclopentanecarboxylic acid [3-[3-[(tert-butoxy-oxomethyl)amino]propyl]-7-methyl-6,8-dioxo-7-isochromenyl] ester
cyclopentanecarboxylic acid [3-[3-(tert-butoxycarbonylamino)propyl]-6,8-diketo-7-methyl-isochromen-7-yl] ester
[7-methyl-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6,8-dioxo-isochromen-7-yl] cyclopentanecarboxylate

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Caenorhabditis elegans	Protein MEX-5	Starlite/ChEMBL	No references
Caenorhabditis elegans	Protein POS-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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0189	0.1133	0.1133
Schistosoma mansoni	cathepsin s	0.0189	0.1133	0.1133
Loa Loa (eye worm)	ctsf protein	0.059	0.808	0.808
Echinococcus granulosus	cathepsin L	0.0312	0.3272	0.3272
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0312	0.3272	0.3272
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.059	0.808	1
Loa Loa (eye worm)	hypothetical protein	0.0189	0.1133	0.1133
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.059	0.808	1
Onchocerca volvulus	Cathepsin L homolog	0.059	0.808	1
Brugia malayi	Cathepsin L-like precursor	0.059	0.808	0.808
Schistosoma mansoni	voltage-gated potassium channel	0.0683	0.9692	0.9692
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.059	0.808	1
Echinococcus granulosus	cathepsin l1	0.0401	0.4802	0.4802
Onchocerca volvulus		0.059	0.808	1
Schistosoma mansoni	cathepsin F (C01 family)	0.059	0.808	0.808
Onchocerca volvulus	Cathepsin L homolog	0.059	0.808	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.07	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.059	0.808	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.059	0.808	0.808
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0189	0.1133	0.1133
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.07	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.059	0.808	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.059	0.808	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.059	0.808	1
Echinococcus multilocularis	cathepsin L	0.0312	0.3272	0.3272
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.059	0.808	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.059	0.808	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0312	0.3272	0.0367
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.059	0.808	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.059	0.808	0.808
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.059	0.808	0.808
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.059	0.808	1
Plasmodium vivax	vivapain-1	0.0312	0.3272	0.3079
Toxoplasma gondii	cathepsin CPL	0.059	0.808	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.07	1	1
Leishmania major	cathepsin L-like protease	0.059	0.808	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.059	0.808	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.059	0.808	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.059	0.808	0.808
Trypanosoma cruzi	cysteine peptidase, putative	0.0312	0.3272	0.2413
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.059	0.808	1
Trypanosoma cruzi	cysteine protease, putative	0.0312	0.3272	0.2413
Giardia lamblia	Cathepsin B precursor	0.0302	0.3089	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.059	0.808	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0401	0.4802	0.5943
Echinococcus granulosus	voltage gated potassium channel	0.0181	0.0996	0.0996
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.059	0.808	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.059	0.808	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0625	0.8696	0.8696
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0625	0.8696	0.8696
Trypanosoma cruzi	cysteine proteinase, putative	0.0312	0.3272	0.2413
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.059	0.808	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.059	0.808	1
Trypanosoma cruzi	cysteine peptidase, putative	0.059	0.808	0.7835
Trypanosoma cruzi	cysteine peptidase, putative	0.059	0.808	0.7835
Entamoeba histolytica	cysteine proteinase, putative	0.059	0.808	1
Leishmania major	cathepsin L-like protease	0.059	0.808	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0312	0.3272	0.2413
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0625	0.8696	0.8696
Loa Loa (eye worm)	hypothetical protein	0.0401	0.4802	0.4802
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.059	0.808	0.808
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.059	0.808	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0189	0.1133	0.1133
Onchocerca volvulus		0.059	0.808	1
Echinococcus granulosus	cysteine protease	0.0312	0.3272	0.3272
Echinococcus granulosus	cathepsin L cysteine proteinase	0.059	0.808	0.808
Trypanosoma cruzi	cysteine peptidase, putative	0.059	0.808	0.7835
Plasmodium vivax	vivapain-3	0.0312	0.3272	0.3079
Echinococcus granulosus	cathepsin b	0.07	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.059	0.808	0.808
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.059	0.808	1
Brugia malayi	Cathepsin L-like precursor	0.0401	0.4802	0.4802
Schistosoma mansoni	voltage-gated potassium channel	0.0181	0.0996	0.0996
Echinococcus multilocularis	cathepsin b	0.07	1	1
Brugia malayi	Cathepsin L-like precursor	0.059	0.808	0.808
Loa Loa (eye worm)	hypothetical protein	0.059	0.808	0.808
Leishmania major	cathepsin L-like protease	0.059	0.808	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.059	0.808	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0302	0.3089	0.2206
Leishmania major	cathepsin L-like protease	0.059	0.808	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.059	0.808	0.808
Loa Loa (eye worm)	hypothetical protein	0.0401	0.4802	0.4802
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0312	0.3272	0.0367
Brugia malayi	Cathepsin L-like precursor	0.059	0.808	0.808
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0584	0.7983	0.988
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.059	0.808	1
Brugia malayi	Cathepsin L-like precursor	0.059	0.808	0.808
Leishmania major	cysteine peptidase A (CPA)	0.059	0.808	1
Echinococcus granulosus	cathepsin l1	0.059	0.808	0.808
Onchocerca volvulus		0.059	0.808	1
Onchocerca volvulus		0.059	0.808	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0189	0.1133	0.1133
Loa Loa (eye worm)	cathepsin B	0.0302	0.3089	0.3089
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.059	0.808	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.059	0.808	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.07	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0302	0.3089	0.3089
Entamoeba histolytica	cysteine proteinase, putative	0.0401	0.4802	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.059	0.808	1
Brugia malayi	Cathepsin L-like precursor	0.0189	0.1133	0.1133
Brugia malayi	Papain family cysteine protease containing protein	0.0312	0.3272	0.3272
Schistosoma mansoni	cathepsin F (C01 family)	0.0401	0.4802	0.4802
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0584	0.7983	0.988
Brugia malayi	Cathepsin L-like precursor	0.059	0.808	0.808
Onchocerca volvulus		0.059	0.808	1
Loa Loa (eye worm)	hypothetical protein	0.0401	0.4802	0.4802
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0401	0.4802	0.4802
Plasmodium falciparum	cysteine proteinase falcipain 3	0.059	0.808	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.059	0.808	1
Plasmodium vivax	unspecified product	0.0312	0.3272	0.3079
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.3272	0.405
Plasmodium vivax	vivapain-2	0.059	0.808	1
Onchocerca volvulus	Cathepsin F homolog	0.059	0.808	1
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0181	0.0996	0.0996
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0181	0.0996	0.0996
Brugia malayi	Papain family cysteine protease containing protein	0.059	0.808	0.808
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0401	0.4802	0.4138
Brugia malayi	Papain family cysteine protease containing protein	0.0312	0.3272	0.3272
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.059	0.808	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0312	0.3272	0.2413
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.059	0.808	1
Loa Loa (eye worm)	fibroinase	0.059	0.808	0.808
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0181	0.0996	0.0996
Loa Loa (eye worm)	hypothetical protein	0.0543	0.7265	0.7265
Echinococcus granulosus	cathepsin L cysteine protease	0.0312	0.3272	0.3272
Schistosoma mansoni	voltage-gated potassium channel	0.0181	0.0996	0.0996
Echinococcus multilocularis	cysteine protease	0.059	0.808	0.808
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.059	0.808	1
Entamoeba histolytica	cysteine proteinase, putative	0.059	0.808	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.059	0.808	1
Onchocerca volvulus		0.059	0.808	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.059	0.808	1
Echinococcus multilocularis	voltage gated potassium channel	0.0181	0.0996	0.0996
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.059	0.808	1
Leishmania major	cathepsin L-like protease	0.059	0.808	1
Trypanosoma cruzi	cruzipain precursor, putative	0.059	0.808	0.7835
Loa Loa (eye worm)	cysteine protease	0.059	0.808	0.808
Echinococcus multilocularis	cathepsin b	0.07	1	1
Echinococcus granulosus	cathepsin b	0.07	1	1
Brugia malayi	Cathepsin L-like precursor	0.0401	0.4802	0.4802
Loa Loa (eye worm)	hypothetical protein	0.0181	0.0996	0.0996
Schistosoma mansoni	voltage-gated potassium channel	0.0683	0.9692	0.9692
Plasmodium vivax	vivapain-2	0.059	0.808	1
Onchocerca volvulus		0.059	0.808	1
Echinococcus multilocularis	cysteine protease	0.059	0.808	0.808
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0302	0.3089	0.3823
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.059	0.808	1
Giardia lamblia	Cathepsin B precursor	0.0302	0.3089	0.5
Loa Loa (eye worm)	hypothetical protein	0.07	1	1
Leishmania major	cathepsin L-like protease	0.059	0.808	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.059	0.808	0.808
Brugia malayi	Cathepsin L-like precursor	0.059	0.808	0.808
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0625	0.8696	0.8696
Brugia malayi	cathepsin L-like precursor	0.0401	0.4802	0.4802
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0312	0.3272	0.405
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0312	0.3272	0.3272
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.07	1	1
Leishmania major	cathepsin L-like protease	0.059	0.808	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.059	0.808	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0312	0.3272	0.3272
Leishmania major	cathepsin L-like protease	0.059	0.808	1
Entamoeba histolytica	cysteine protease, putative	0.059	0.808	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0401	0.4802	0.5943
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.059	0.808	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.059	0.808	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.059	0.808	1
Loa Loa (eye worm)	hypothetical protein	0.0189	0.1133	0.1133
Giardia lamblia	Cathepsin B precursor	0.0302	0.3089	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.059	0.808	0.7835

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 18.669 um	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]	ChEMBL.	No reference
EC50 (binding)	= 18.808 um	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]	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: CHEMBL1327594

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 1245509