TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 532.414 | Formula: C30H23Cl2NO4
H donors: 1 H acceptors: 3 LogP: 8.32 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CC(c1onc(c1COc1ccc2c(c1)ccc(c2)c1cccc(c1)C(=O)O)c1c(Cl)cccc1Cl)C
InChi: 1S/C30H23Cl2NO4/c1-17(2)29-24(28(33-37-29)27-25(31)7-4-8-26(27)32)16-36-23-12-11-20-13-19(9-10-21(20)15-23)18-5-3-6-22(14-18)30(34)35/h3-15,17H,16H2,1-2H3,(H,34,35)
InChiKey: YVOPPIZWLWECBK-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	nuclear receptor subfamily 1, group H, member 4	Starlite/ChEMBL	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	ecdysone induced protein 78C	nuclear receptor subfamily 1, group H, member 4	476 aa	402 aa	28.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Cathepsin L-like precursor	0.217	0.4353	0.4202
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.217	0.4353	1
Leishmania major	cysteine peptidase A (CPA)	0.217	0.4353	0.5094
Leishmania major	cathepsin L-like protease	0.2668	0.5724	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1485	0.2465	0.5507
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.217	0.4353	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1654	0.2929	0.6613
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0749	0.0438	0.0684
Brugia malayi	cathepsin L-like precursor	0.1485	0.2465	0.2263
Plasmodium vivax	unspecified product	0.119	0.1652	0.3794
Plasmodium vivax	vivapain-1	0.119	0.1652	0.3794
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.119	0.1652	0.1428
Onchocerca volvulus		0.217	0.4353	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.217	0.4353	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.217	0.4353	0.3236
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1654	0.2929	0.274
Loa Loa (eye worm)	hypothetical protein	0.1485	0.2465	0.2263
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.217	0.4353	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.119	0.1652	0.1428
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.217	0.4353	1
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.0731	0.0387	0.0889
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2668	0.5724	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.217	0.4353	0.4202
Giardia lamblia	Cathepsin B precursor	0.1654	0.2929	1
Entamoeba histolytica	cysteine proteinase, putative	0.1485	0.2465	0.301
Trypanosoma cruzi	cysteine proteinase, putative	0.119	0.1652	0.1428
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.119	0.1652	0.3572
Toxoplasma gondii	cathepsin B	0.1654	0.2929	0.673
Echinococcus granulosus	cathepsin b	0.422	1	1
Echinococcus granulosus	cathepsin l1	0.1485	0.2465	0.0974
Brugia malayi	Cathepsin L-like precursor	0.1485	0.2465	0.2263
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2668	0.5724	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.217	0.4353	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.0731	0.0387	0.1321
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2668	0.5724	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2668	0.5724	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.217	0.4353	1
Giardia lamblia	Cathepsin B precursor	0.1654	0.2929	1
Leishmania major	cathepsin L-like protease	0.2668	0.5724	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2668	0.5724	1
Trypanosoma cruzi	cruzipain precursor, putative	0.2668	0.5724	0.5609
Giardia lamblia	Cathepsin B precursor	0.0749	0.0438	0.1494
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.119	0.1652	0.3572
Echinococcus granulosus	cathepsin b	0.422	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.217	0.4353	0.4202
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.217	0.4353	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.217	0.4353	1
Onchocerca volvulus		0.217	0.4353	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.1654	0.2929	0.3138
Plasmodium falciparum	cysteine proteinase falcipain 3	0.217	0.4353	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.217	0.4353	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0749	0.0438	0.0684
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.217	0.4353	1
Plasmodium vivax	unspecified product	0.0685	0.0261	0.0599
Echinococcus granulosus	cathepsin l1	0.217	0.4353	0.3236
Loa Loa (eye worm)	hypothetical protein	0.1485	0.2465	0.2263
Trypanosoma cruzi	cysteine peptidase, putative	0.2668	0.5724	0.5609
Echinococcus granulosus	cathepsin L cysteine proteinase	0.217	0.4353	0.3236
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2668	0.5724	1
Loa Loa (eye worm)	hypothetical protein	0.422	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.217	0.4353	1
Loa Loa (eye worm)	cathepsin B	0.1654	0.2929	0.274
Onchocerca volvulus		0.217	0.4353	1
Echinococcus multilocularis	cysteine protease	0.217	0.4353	0.3236
Plasmodium falciparum	cysteine proteinase falcipain 1	0.119	0.1652	0.3794
Plasmodium vivax	vivapain-2	0.217	0.4353	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.217	0.4353	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.217	0.4353	0.3236
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.217	0.4353	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0749	0.0438	0.0684
Brugia malayi	Cathepsin L-like cysteine proteinase	0.1485	0.2465	0.2263
Trypanosoma cruzi	cysteine protease, putative	0.119	0.1652	0.1428
Trypanosoma cruzi	cysteine peptidase, putative	0.119	0.1652	0.1428
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.217	0.4353	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2668	0.5724	1
Loa Loa (eye worm)	ctsf protein	0.217	0.4353	0.4202
Leishmania major	cathepsin L-like protease	0.217	0.4353	0.5094
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.1983	0.3835	0.367
Loa Loa (eye worm)	hypothetical protein	0.217	0.4353	0.4202
Toxoplasma gondii	cathepsin CPC1	0.0731	0.0387	0.0889
Trypanosoma cruzi	cysteine proteinase, putative	0.119	0.1652	0.1428
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.422	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.217	0.4353	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.217	0.4353	1
Brugia malayi	Cathepsin L-like precursor	0.217	0.4353	0.4202
Leishmania major	cathepsin L-like protease	0.217	0.4353	0.5094
Loa Loa (eye worm)	fibroinase	0.217	0.4353	0.4202
Echinococcus granulosus	cathepsin l cysteine peptidase	0.217	0.4353	0.3236
Leishmania major	cathepsin L-like protease	0.217	0.4353	0.5094
Onchocerca volvulus		0.217	0.4353	1
Entamoeba histolytica	cysteine proteinase, putative	0.217	0.4353	1
Echinococcus multilocularis	cathepsin b	0.422	1	1
Entamoeba histolytica	cysteine protease, putative	0.217	0.4353	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.422	1	1
Brugia malayi	Cathepsin L-like precursor	0.217	0.4353	0.4202
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.422	1	1
Leishmania major	cathepsin L-like protease	0.217	0.4353	0.5094
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.217	0.4353	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.0731	0.0387	0.0889
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.1485	0.2465	0.5507
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.0731	0.0387	0.0889
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.217	0.4353	1
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0749	0.0438	0.0182
Loa Loa (eye worm)	hypothetical protein	0.1485	0.2465	0.2263
Schistosoma mansoni	cathepsin F (C01 family)	0.217	0.4353	0.4202
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.119	0.1652	0.1428
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0749	0.0438	0.0684
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.217	0.4353	1
Onchocerca volvulus		0.217	0.4353	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1654	0.2929	0.274
Onchocerca volvulus	Cathepsin L homolog	0.217	0.4353	1
Brugia malayi	Cathepsin L-like precursor	0.217	0.4353	0.4202
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.119	0.1652	0.1428
Brugia malayi	Papain family cysteine protease containing protein	0.119	0.1652	0.1428
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.217	0.4353	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.217	0.4353	0.4202
Leishmania major	cathepsin L-like protease	0.217	0.4353	0.5094
Onchocerca volvulus	Cathepsin L homolog	0.217	0.4353	1
Toxoplasma gondii	preprocathepsin c precursor, putative	0.0731	0.0387	0.0889
Schistosoma mansoni	cathepsin F (C01 family)	0.217	0.4353	0.4202
Brugia malayi	Cathepsin L-like precursor	0.217	0.4353	0.4202
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.217	0.4353	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.217	0.4353	0.3236
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.217	0.4353	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.422	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2668	0.5724	1
Echinococcus multilocularis	cathepsin b	0.422	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.217	0.4353	0.3236
Loa Loa (eye worm)	cysteine proteinase cathepsin Z	0.0749	0.0438	0.0182
Brugia malayi	Cathepsin L-like precursor	0.217	0.4353	0.4202
Entamoeba histolytica	cysteine proteinase, putative	0.217	0.4353	1
Onchocerca volvulus		0.217	0.4353	1
Brugia malayi	cathepsin Z-like cysteine proteinase	0.0749	0.0438	0.0182
Onchocerca volvulus		0.217	0.4353	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.1002	0.1134	0.0897
Trypanosoma cruzi	cysteine peptidase, putative	0.2668	0.5724	0.5609
Plasmodium vivax	vivapain-2	0.217	0.4353	1
Plasmodium vivax	vivapain-3	0.119	0.1652	0.3794
Leishmania major	cathepsin L-like protease	0.2668	0.5724	1
Trypanosoma cruzi	cysteine peptidase, putative	0.217	0.4353	0.4202
Loa Loa (eye worm)	cysteine protease	0.217	0.4353	0.4202
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2668	0.5724	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2668	0.5724	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.217	0.4353	1
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.0731	0.0387	0.0889
Brugia malayi	Cathepsin L-like precursor	0.1485	0.2465	0.2263
Onchocerca volvulus	Cathepsin F homolog	0.217	0.4353	1
Schistosoma mansoni	cathepsin F (C01 family)	0.1485	0.2465	0.2263
Toxoplasma gondii	cathepsin CPL	0.217	0.4353	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.2668	0.5724	1
Giardia lamblia	Cathepsin B precursor	0.1654	0.2929	1
Brugia malayi	Papain family cysteine protease containing protein	0.119	0.1652	0.1428
Trypanosoma cruzi	cysteine peptidase, putative	0.2668	0.5724	0.5609
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.0731	0.0387	0.013
Echinococcus multilocularis	cysteine protease	0.217	0.4353	0.3236
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.217	0.4353	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.217	0.4353	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.422	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.217	0.4353	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 88 %	Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay relative to GW-4064	ChEMBL.	19586769
Activity (binding)	= 103 %	Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells relative to GW-4064	ChEMBL.	19586769
EC50 (binding)	= 110 nM	Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay	ChEMBL.	19586769
EC50 (binding)	= 130 nM	Increase in human FXR-mediated transient transcription of luciferase reporter gene transfected in african green monkey CV1 cells	ChEMBL.	19586769

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: CHEMBL559554

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1053809