TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 642.065 | Formula: C33H31ClF3N3O5
H donors: 2 H acceptors: 5 LogP: 2.57 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.Cc1ccc(cc1)[C@H]1N[C@@]2([C@@H]3[C@H]1C(=O)N(C3=O)Cc1ccccc1)CCCN(C2=O)Cc1ccc(cc1)Cl
InChi: 1S/C31H30ClN3O3.C2HF3O2/c1-20-8-12-23(13-9-20)27-25-26(29(37)35(28(25)36)19-21-6-3-2-4-7-21)31(33-27)16-5-17-34(30(31)38)18-22-10-14-24(32)15-11-22;3-2(4,5)1(6)7/h2-4,6-15,25-27,33H,5,16-19H2,1H3;(H,6,7)/t25-,26-,27-,31-;/m1./s1
InChiKey: WWZRVWDLKHBFDP-PAFYERHGSA-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

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
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
Schistosoma mansoni	tubulin subunit beta	0.0141	1	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0141	1	1
Leishmania major	beta tubulin	0.0141	1	0.5
Trypanosoma brucei	beta tubulin	0.0141	1	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0141	1	1
Leishmania major	beta tubulin	0.0141	1	0.5
Onchocerca volvulus		0.0043	0	0.5
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0141	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0141	1	1
Onchocerca volvulus		0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Echinococcus granulosus	beta tubulin	0.0141	1	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0141	1	1
Leishmania major	beta tubulin	0.0141	1	0.5
Echinococcus granulosus	beta tubulin	0.0141	1	1
Schistosoma mansoni	tubulin subunit beta	0.0141	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0141	1	1
Onchocerca volvulus		0.0043	0	0.5
Leishmania major	beta tubulin	0.0141	1	0.5
Loa Loa (eye worm)	tubulin beta-1 chain	0.0141	1	1
Leishmania major	beta tubulin	0.0141	1	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0141	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0141	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0141	1	0.5
Loa Loa (eye worm)	tubulin beta chain	0.0141	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0141	1	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.1801	0.1801
Leishmania major	beta tubulin	0.0141	1	0.5
Echinococcus multilocularis	beta tubulin	0.0141	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0141	1	1
Onchocerca volvulus		0.0043	0	0.5
Entamoeba histolytica	tubulin family protein	0.0141	1	0.5
Onchocerca volvulus		0.0043	0	0.5
Leishmania major	beta tubulin	0.0141	1	0.5
Plasmodium falciparum	tubulin beta chain	0.0141	1	0.5
Leishmania major	beta tubulin	0.0141	1	0.5
Trypanosoma brucei	beta tubulin	0.0141	1	0.5
Leishmania major	beta tubulin	0.0141	1	0.5
Onchocerca volvulus		0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0141	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0141	1	1
Leishmania major	beta tubulin	0.0141	1	0.5
Onchocerca volvulus		0.0043	0	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.0141	1	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1801	0.1801
Plasmodium vivax	tubulin beta chain, putative	0.0141	1	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0141	1	1
Schistosoma mansoni	tubulin subunit beta	0.0141	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0141	1	0.5
Onchocerca volvulus	Neuropeptide F receptor homolog	0.0043	0	0.5
Onchocerca volvulus		0.0043	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0141	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1801	0.1801
Schistosoma mansoni	tubulin subunit beta	0.0141	1	1
Giardia lamblia	Beta tubulin	0.0141	1	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0141	1	1
Leishmania major	beta tubulin	0.0141	1	0.5
Leishmania major	beta tubulin	0.0141	1	0.5
Leishmania major	beta tubulin	0.0141	1	0.5
Leishmania major	beta tubulin	0.0141	1	0.5
Toxoplasma gondii	beta-1 tubulin, putative	0.0141	1	0.5
Trypanosoma brucei	beta tubulin	0.0141	1	0.5
Onchocerca volvulus		0.0043	0	0.5
Toxoplasma gondii	beta tubulin	0.0141	1	0.5
Trichomonas vaginalis	tubulin, putative	0.0141	1	0.5
Onchocerca volvulus		0.0043	0	0.5
Echinococcus multilocularis	tubulin beta 1 chain	0.0141	1	1
Onchocerca volvulus	Dopamine\/Ecdysteroid receptor homolog	0.0043	0	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1801	0.1801
Leishmania major	beta tubulin	0.0141	1	0.5
Onchocerca volvulus		0.0043	0	0.5
Trypanosoma brucei	beta tubulin	0.0141	1	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.0141	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0141	1	1
Leishmania major	beta tubulin	0.0141	1	0.5
Trypanosoma cruzi	beta tubulin, putative	0.0141	1	0.5
Loa Loa (eye worm)	beta-tubulin	0.0141	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0141	1	1
Leishmania major	beta tubulin	0.0141	1	0.5
Onchocerca volvulus		0.0043	0	0.5
Schistosoma mansoni	tubulin subunit beta	0.0141	1	1
Entamoeba histolytica	tubulin family protein	0.0141	1	0.5
Echinococcus multilocularis	beta tubulin	0.0141	1	1
Onchocerca volvulus		0.0043	0	0.5
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0141	1	0.5
Toxoplasma gondii	beta-tubulin, putative	0.0141	1	0.5
Leishmania major	beta tubulin	0.0141	1	0.5
Giardia lamblia	Beta tubulin	0.0141	1	0.5
Echinococcus granulosus	tubulin subunit beta	0.0141	1	1
Onchocerca volvulus		0.0043	0	0.5
Echinococcus granulosus	tubulin beta 1 chain	0.0141	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0141	1	0.5
Giardia lamblia	Beta tubulin	0.0141	1	0.5
Brugia malayi	beta-tubulin, identical	0.0141	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: 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: CHEMBL2135976

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 1708217