TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 423.816 | Formula: C20H17ClF3N3O2
H donors: 2 H acceptors: 2 LogP: 4.83 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1c1n[nH]c(c1)C(=O)NCc1cccc(c1)C(F)(F)F)Cl
InChi: 1S/C20H17ClF3N3O2/c1-2-29-18-7-6-14(21)9-15(18)16-10-17(27-26-16)19(28)25-11-12-4-3-5-13(8-12)20(22,23)24/h3-10H,2,11H2,1H3,(H,25,28)(H,26,27)
InChiKey: MGNAOHBPQNEEPA-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	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	alpha-tubulin	0.002	0.0054	0.0054
Leishmania major	beta tubulin	0.0051	0.253	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0051	0.253	1
Schistosoma mansoni	tubulin subunit beta	0.0051	0.253	1
Brugia malayi	tubulin alpha chain - mouse	0.002	0.0054	0.0054
Schistosoma mansoni	tubulin subunit beta	0.0051	0.253	1
Trichomonas vaginalis	tubulin, putative	0.0051	0.253	1
Loa Loa (eye worm)	tubulin alpha chain	0.002	0.0054	0.0054
Loa Loa (eye worm)	tubulin gamma chain	0.002	0.0054	0.0054
Echinococcus multilocularis	tubulin alpha 1C chain	0.002	0.0054	0.0213
Echinococcus granulosus	tubulin alpha 3 chain	0.002	0.0054	0.0213
Echinococcus multilocularis	tubulin alpha	0.002	0.0054	0.0213
Echinococcus multilocularis	tubulin alpha chain	0.002	0.0054	0.0213
Leishmania major	beta tubulin	0.0051	0.253	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.002	0.0054	0.0213
Echinococcus granulosus	peroxisome assembly protein 26	0.002	0.0054	0.0213
Leishmania major	beta tubulin	0.0051	0.253	1
Leishmania major	beta tubulin	0.0051	0.253	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0051	0.253	0.253
Echinococcus granulosus	Tubulin alpha 1 chain	0.002	0.0054	0.0213
Echinococcus granulosus	Tubulin beta 2C chain	0.0051	0.253	1
Echinococcus granulosus	tubulin alpha chain	0.002	0.0054	0.0213
Entamoeba histolytica	tubulin family protein	0.0051	0.253	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0051	0.253	1
Echinococcus multilocularis	tubulin alpha chain	0.002	0.0054	0.0213
Leishmania major	beta tubulin	0.0051	0.253	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0051	0.253	1
Brugia malayi	Tubulin alpha-2 chain	0.002	0.0054	0.0054
Giardia lamblia	Beta tubulin	0.0051	0.253	1
Schistosoma mansoni	tubulin subunit alpha	0.002	0.0054	0.0213
Brugia malayi	Tubulin alpha-2 chain	0.002	0.0054	0.0054
Leishmania major	beta tubulin	0.0051	0.253	1
Echinococcus granulosus	tubulin alpha 1C chain	0.002	0.0054	0.0213
Leishmania major	beta tubulin	0.0051	0.253	1
Brugia malayi	tubulin alpha-2 chain	0.002	0.0054	0.0054
Echinococcus multilocularis	Tubulin alpha 1 chain	0.002	0.0054	0.0213
Trypanosoma cruzi	beta tubulin, putative	0.0051	0.253	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0051	0.253	0.253
Echinococcus granulosus	tubulin subunit beta	0.0051	0.253	1
Schistosoma mansoni	hypothetical protein	0.0041	0.1767	0.6983
Schistosoma mansoni	tubulin subunit beta	0.0051	0.253	1
Loa Loa (eye worm)	BEN-1 protein	0.0051	0.253	0.253
Leishmania major	beta tubulin	0.0051	0.253	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0051	0.253	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.002	0.0054	0.0054
Giardia lamblia	Beta tubulin	0.0051	0.253	1
Echinococcus granulosus	tubulin beta 1 chain	0.0051	0.253	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0051	0.253	1
Echinococcus granulosus	alpha tubulin	0.002	0.0054	0.0213
Echinococcus multilocularis	Tubulin alpha 1 chain	0.002	0.0054	0.0213
Echinococcus granulosus	Tubulin beta 2C chain	0.0051	0.253	1
Leishmania major	beta tubulin	0.0051	0.253	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	1	1
Schistosoma mansoni	alpha tubulin	0.002	0.0054	0.0213
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0051	0.253	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.002	0.0054	0.0213
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.3289	0.3289
Schistosoma mansoni	tubulin subunit epsilon	0.002	0.0054	0.0213
Trypanosoma brucei	beta tubulin	0.0051	0.253	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.3289	0.3289
Loa Loa (eye worm)	tubulin alpha chain	0.002	0.0054	0.0054
Echinococcus granulosus	Tubulin alpha 1 chain	0.002	0.0054	0.0213
Echinococcus granulosus	tubulin alpha 3 chain	0.002	0.0054	0.0213
Leishmania major	beta tubulin	0.0051	0.253	1
Echinococcus granulosus	tubulin alpha chain	0.002	0.0054	0.0213
Schistosoma mansoni	alpha tubulin	0.002	0.0054	0.0213
Schistosoma mansoni	tubulin subunit gamma	0.002	0.0054	0.0213
Schistosoma mansoni	tubulin subunit alpha	0.002	0.0054	0.0213
Leishmania major	beta tubulin	0.0051	0.253	1
Echinococcus granulosus	tubulin alpha chain	0.002	0.0054	0.0213
Echinococcus granulosus	tubulin alpha chain	0.002	0.0054	0.0213
Trichomonas vaginalis	tubulin alpha chain, putative	0.0051	0.253	1
Echinococcus granulosus	beta tubulin	0.0051	0.253	1
Brugia malayi	Tubulin beta-1 chain	0.0051	0.253	0.253
Plasmodium vivax	tubulin beta chain, putative	0.0051	0.253	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1767	0.1767
Echinococcus multilocularis	tubulin epsilon chain	0.002	0.0054	0.0213
Echinococcus multilocularis	tubulin gamma 1 chain	0.002	0.0054	0.0213
Brugia malayi	alpha-tubulin	0.002	0.0054	0.0054
Echinococcus granulosus	Tubulin alpha 1 chain	0.002	0.0054	0.0213
Echinococcus multilocularis	Tubulin beta 2C chain	0.0051	0.253	1
Giardia lamblia	Beta tubulin	0.0051	0.253	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0051	0.253	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.3289	0.3289
Toxoplasma gondii	beta tubulin	0.0051	0.253	1
Echinococcus granulosus	tubulin subunit TubB	0.002	0.0054	0.0213
Echinococcus multilocularis	Tubulin beta 2C chain	0.0051	0.253	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.002	0.0054	0.0213
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0051	0.253	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0054	0.0054
Loa Loa (eye worm)	beta-tubulin	0.0051	0.253	0.253
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	1	1
Loa Loa (eye worm)	BEN-1 protein	0.0051	0.253	0.253
Echinococcus multilocularis	Tubulin beta 2C chain	0.0051	0.253	1
Echinococcus multilocularis	hypothetical protein	0.002	0.0054	0.0213
Brugia malayi	Tubulin gamma chain	0.002	0.0054	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1767	0.1767
Echinococcus granulosus	tubulin epsilon chain	0.002	0.0054	0.0213
Trichomonas vaginalis	tubulin gamma chain, putative	0.0051	0.253	1
Echinococcus multilocularis	tubulin subunit TubB	0.002	0.0054	0.0213
Leishmania major	beta tubulin	0.0051	0.253	1
Trypanosoma brucei	beta tubulin	0.0051	0.253	1
Brugia malayi	beta-tubulin, identical	0.0051	0.253	0.253
Echinococcus multilocularis	Tubulin alpha 1 chain	0.002	0.0054	0.0213
Leishmania major	beta tubulin	0.0051	0.253	1
Echinococcus multilocularis	tubulin beta 1 chain	0.0051	0.253	1
Echinococcus multilocularis	tubulin alpha chain	0.002	0.0054	0.0213
Leishmania major	beta tubulin	0.0051	0.253	1
Echinococcus multilocularis	tubulin subunit beta	0.0051	0.253	1
Echinococcus granulosus	tubulin alpha	0.002	0.0054	0.0213
Echinococcus multilocularis	tubulin alpha 3 chain	0.002	0.0054	0.0213
Brugia malayi	Tubulin alpha chain	0.002	0.0054	0.0054
Toxoplasma gondii	beta-tubulin, putative	0.0051	0.253	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0051	0.253	1
Leishmania major	beta tubulin	0.0051	0.253	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0051	0.253	0.253
Loa Loa (eye worm)	tubulin beta chain	0.0051	0.253	0.253
Echinococcus granulosus	beta tubulin	0.0051	0.253	1
Schistosoma mansoni	tubulin subunit beta	0.0051	0.253	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.3289	0.3289
Echinococcus granulosus	tubulin alpha 1C chain	0.002	0.0054	0.0213
Leishmania major	beta tubulin	0.0051	0.253	1
Entamoeba histolytica	tubulin family protein	0.0051	0.253	1
Leishmania major	beta tubulin	0.0051	0.253	1
Echinococcus multilocularis	beta tubulin	0.0051	0.253	1
Echinococcus granulosus	tubulin alpha chain	0.002	0.0054	0.0213
Echinococcus granulosus	tubulin gamma 1 chain	0.002	0.0054	0.0213
Leishmania major	beta tubulin	0.0051	0.253	1
Schistosoma mansoni	alpha tubulin	0.002	0.0054	0.0213
Echinococcus multilocularis	tubulin alpha chain	0.002	0.0054	0.0213
Echinococcus multilocularis	tubulin alpha chain	0.002	0.0054	0.0213
Echinococcus multilocularis	beta tubulin	0.0051	0.253	1
Schistosoma mansoni	tubulin subunit beta	0.0051	0.253	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0051	0.253	1
Trypanosoma brucei	beta tubulin	0.0051	0.253	1
Loa Loa (eye worm)	alpha-tubulin	0.002	0.0054	0.0054
Plasmodium falciparum	tubulin beta chain	0.0051	0.253	1
Schistosoma mansoni	tubulin subunit alpha	0.002	0.0054	0.0213
Trypanosoma brucei	beta tubulin	0.0051	0.253	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0051	0.253	1
Schistosoma mansoni	tubulin subunit beta	0.0051	0.253	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.2387 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 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)	28.1838 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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: CHEMBL1893389

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 1569877