TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 568.559 | Formula: C31H28F4N2O4
H donors: 1 H acceptors: 2 LogP: 5.52 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)C1=C(C[C@H]2N([C@@H]1CC2)C(=O)NCc1ccccc1C(F)(F)F)c1ccc(cc1OCc1ccccc1)F
InChi: 1S/C31H28F4N2O4/c1-40-29(38)28-24(23-13-11-21(32)15-27(23)41-18-19-7-3-2-4-8-19)16-22-12-14-26(28)37(22)30(39)36-17-20-9-5-6-10-25(20)31(33,34)35/h2-11,13,15,22,26H,12,14,16-18H2,1H3,(H,36,39)/t22-,26+/m0/s1
InChiKey: JZROBEDVYIPKAZ-BKMJKUGQSA-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	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
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
Plasmodium vivax	vivapain-2	0.0478	0.5335	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0478	0.5335	1
Loa Loa (eye worm)	hypothetical protein	0.0801	1	1
Loa Loa (eye worm)	hypothetical protein	0.032	0.3054	0.3054
Echinococcus granulosus	cysteine protease	0.0267	0.2281	0.2281
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0267	0.2281	0.2281
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0158	0.0699	0.0699
Echinococcus multilocularis	cathepsin b	0.0801	1	1
Loa Loa (eye worm)	hypothetical protein	0.032	0.3054	0.3054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0478	0.5335	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0478	0.5335	1
Loa Loa (eye worm)	cathepsin B	0.0323	0.3093	0.3093
Echinococcus granulosus	cathepsin L	0.0267	0.2281	0.2281
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0478	0.5335	1
Entamoeba histolytica	cysteine protease, putative	0.0267	0.2281	0.4276
Brugia malayi	Cathepsin L-like precursor	0.0478	0.5335	0.5335
Trypanosoma cruzi	cysteine proteinase, putative	0.0267	0.2281	0.2281
Loa Loa (eye worm)	cysteine protease	0.0478	0.5335	0.5335
Entamoeba histolytica	cysteine proteinase, putative	0.0267	0.2281	0.4276
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0801	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0478	0.5335	1
Echinococcus multilocularis	cysteine protease	0.0478	0.5335	0.5335
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0478	0.5335	1
Echinococcus granulosus	cathepsin l1	0.0478	0.5335	0.5335
Entamoeba histolytica	cysteine proteinase, putative	0.0478	0.5335	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0323	0.3093	0.3093
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0478	0.5335	1
Entamoeba histolytica	cysteine protease, putative	0.0267	0.2281	0.4276
Onchocerca volvulus		0.0478	0.5335	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0478	0.5335	1
Schistosoma mansoni	hypothetical protein	0.0205	0.1378	0.1378
Entamoeba histolytica	cysteine protease, putative	0.0267	0.2281	0.4276
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0267	0.2281	0.2281
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0699	0.0699
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0478	0.5335	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0478	0.5335	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0267	0.2281	0.2281
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0478	0.5335	1
Entamoeba histolytica	cysteine proteinase, putative	0.0267	0.2281	0.4276
Trypanosoma cruzi	cruzipain precursor, putative	0.0158	0.0699	0.0699
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0478	0.5335	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0478	0.5335	0.5335
Echinococcus multilocularis	cathepsin L	0.0267	0.2281	0.2281
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0478	0.5335	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0323	0.3093	0.5797
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0478	0.5335	0.5335
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0801	1	1
Brugia malayi	Cathepsin L-like precursor	0.0478	0.5335	0.5335
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	0.3054	0.5724
Leishmania major	cathepsin L-like protease	0.0478	0.5335	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0323	0.3093	0.2657
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0267	0.2281	0.4276
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0699	0.0699
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0478	0.5335	1
Leishmania major	cathepsin L-like protease	0.0478	0.5335	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0478	0.5335	1
Plasmodium vivax	unspecified product	0.0267	0.2281	0.4276
Entamoeba histolytica	cysteine proteinase, putative	0.0267	0.2281	0.4276
Leishmania major	cysteine peptidase A (CPA)	0.0478	0.5335	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0478	0.5335	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0801	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0478	0.5335	1
Leishmania major	cathepsin L-like protease	0.0478	0.5335	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0267	0.2281	0.2281
Brugia malayi	Cathepsin L-like cysteine proteinase	0.032	0.3054	0.3054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0478	0.5335	1
Giardia lamblia	Cathepsin B precursor	0.0323	0.3093	1
Brugia malayi	Cathepsin L-like precursor	0.0478	0.5335	0.5335
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0478	0.5335	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.032	0.3054	0.3054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	0.3054	0.5724
Onchocerca volvulus		0.0478	0.5335	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0478	0.5335	0.5335
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0478	0.5335	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0478	0.5335	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0158	0.0699	0.0699
Onchocerca volvulus		0.032	0.3054	0.5724
Loa Loa (eye worm)	hypothetical protein	0.0158	0.0699	0.0699
Echinococcus multilocularis	cathepsin b	0.0801	1	1
Entamoeba histolytica	cysteine protease, putative	0.0267	0.2281	0.4276
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0478	0.5335	1
Entamoeba histolytica	cysteine protease, putative	0.0478	0.5335	1
Plasmodium vivax	unspecified product	0.0158	0.0699	0.1309
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0478	0.5335	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0478	0.5335	1
Brugia malayi	Cathepsin L-like precursor	0.0478	0.5335	0.5335
Schistosoma mansoni	hypothetical protein	0.0205	0.1378	0.1378
Entamoeba histolytica	cysteine protease, putative	0.0267	0.2281	0.4276
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0267	0.2281	0.2281
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0503	0.0503
Trypanosoma cruzi	cysteine protease, putative	0.0267	0.2281	0.2281
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0478	0.5335	1
Entamoeba histolytica	cysteine protease, putative	0.0267	0.2281	0.4276
Echinococcus granulosus	cathepsin b	0.0801	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0478	0.5335	1
Brugia malayi	MH2 domain containing protein	0.0144	0.0503	0.0503
Onchocerca volvulus		0.0478	0.5335	1
Echinococcus multilocularis	cysteine protease	0.0478	0.5335	0.5335
Echinococcus multilocularis	geminin	0.0205	0.1378	0.1378
Brugia malayi	Cathepsin L-like precursor	0.032	0.3054	0.3054
Plasmodium vivax	vivapain-1	0.0267	0.2281	0.4276
Toxoplasma gondii	cathepsin B	0.0323	0.3093	0.5797
Plasmodium vivax	vivapain-2	0.0478	0.5335	1
Entamoeba histolytica	cysteine proteinase 2	0.0267	0.2281	0.4276
Onchocerca volvulus		0.0478	0.5335	1
Giardia lamblia	Cathepsin B precursor	0.0323	0.3093	1
Loa Loa (eye worm)	hypothetical protein	0.032	0.3054	0.3054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0478	0.5335	1
Entamoeba histolytica	cysteine protease, putative	0.0267	0.2281	0.4276
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0478	0.5335	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0267	0.2281	0.2281
Brugia malayi	Cathepsin L-like precursor	0.0158	0.0699	0.0699
Trypanosoma cruzi	cysteine peptidase, putative	0.0478	0.5335	0.5335
Entamoeba histolytica	cysteine protease, putative	0.0267	0.2281	0.4276
Brugia malayi	Cathepsin L-like precursor	0.0478	0.5335	0.5335
Schistosoma mansoni	cathepsin s	0.0158	0.0699	0.0699
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0478	0.5335	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0478	0.5335	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0478	0.5335	1
Giardia lamblia	Cathepsin B precursor	0.0323	0.3093	1
Loa Loa (eye worm)	hypothetical protein	0.0478	0.5335	0.5335
Onchocerca volvulus		0.0478	0.5335	1
Entamoeba histolytica	cysteine protease, putative	0.0267	0.2281	0.4276
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0478	0.5335	0.5335
Echinococcus granulosus	cathepsin b	0.0801	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0478	0.5335	1
Loa Loa (eye worm)	fibroinase	0.0478	0.5335	0.5335
Loa Loa (eye worm)	ctsf protein	0.0478	0.5335	0.5335
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0478	0.5335	0.5335
Entamoeba histolytica	cysteine proteinase, putative	0.032	0.3054	0.5724
Echinococcus granulosus	geminin	0.0205	0.1378	0.1378
Leishmania major	cathepsin L-like protease	0.0478	0.5335	1
Brugia malayi	cathepsin F-like cysteine proteinase	0.0158	0.0699	0.0699
Entamoeba histolytica	cysteine proteinase, putative	0.0478	0.5335	1
Brugia malayi	Papain family cysteine protease containing protein	0.0478	0.5335	0.5335
Brugia malayi	Cathepsin L-like precursor	0.032	0.3054	0.3054
Schistosoma mansoni	cathepsin F (C01 family)	0.0478	0.5335	0.5335
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0478	0.5335	0.5335
Leishmania major	cathepsin L-like protease	0.0478	0.5335	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0801	1	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0503	0.0503
Entamoeba histolytica	cysteine proteinase, putative	0.0267	0.2281	0.4276
Brugia malayi	Papain family cysteine protease containing protein	0.0267	0.2281	0.2281
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0801	1	1
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0267	0.2281	0.4276
Leishmania major	cathepsin L-like protease	0.0478	0.5335	1
Leishmania major	cathepsin L-like protease	0.0478	0.5335	1
Entamoeba histolytica	cysteine protease, putative	0.0267	0.2281	0.4276
Leishmania major	cathepsin L-like protease	0.0478	0.5335	1
Onchocerca volvulus	Cathepsin L homolog	0.0478	0.5335	1
Onchocerca volvulus	Cathepsin F homolog	0.0478	0.5335	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0267	0.2281	0.4276
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0478	0.5335	1
Onchocerca volvulus		0.0478	0.5335	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0267	0.2281	0.2281
Entamoeba histolytica	cysteine protease, putative	0.0267	0.2281	0.4276
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0478	0.5335	1
Entamoeba histolytica	cysteine protease, putative	0.0267	0.2281	0.4276
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0478	0.5335	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0478	0.5335	1
Toxoplasma gondii	cathepsin CPL	0.0478	0.5335	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0478	0.5335	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0158	0.0699	0.0699
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0478	0.5335	0.5335
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0478	0.5335	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0478	0.5335	0.5335
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0478	0.5335	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0478	0.5335	0.5335
Entamoeba histolytica	cysteine protease, putative	0.0267	0.2281	0.4276
Brugia malayi	Cathepsin L-like precursor	0.0478	0.5335	0.5335
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0478	0.5335	0.5335
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0323	0.3093	0.3093
Echinococcus granulosus	cathepsin l1	0.032	0.3054	0.3054
Echinococcus multilocularis	cathepsin L cysteine protease	0.0478	0.5335	0.5335
Onchocerca volvulus		0.0478	0.5335	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0478	0.5335	0.5335
Brugia malayi	cathepsin L-like precursor	0.032	0.3054	0.3054
Plasmodium vivax	vivapain-3	0.0267	0.2281	0.4276
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0478	0.5335	1
Brugia malayi	Papain family cysteine protease containing protein	0.0267	0.2281	0.2281
Echinococcus multilocularis	cathepsin L cysteine protease	0.0478	0.5335	0.5335
Schistosoma mansoni	cathepsin F (C01 family)	0.032	0.3054	0.3054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0267	0.2281	0.4276

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.1689 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	5.2213 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.581 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)	23.1093 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1439543

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 1350807