TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 303.398 | Formula: C21H21NO
H donors: 1 H acceptors: 1 LogP: 4.02 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: OCc1ccc(cc1)c1cc2C3CCC(c2c2c1ccn2C)C3
InChi: 1S/C21H21NO/c1-22-9-8-17-18(14-4-2-13(12-23)3-5-14)11-19-15-6-7-16(10-15)20(19)21(17)22/h2-5,8-9,11,15-16,23H,6-7,10,12H2,1H3
InChiKey: QIERDOBOSKGCNP-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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

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

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
Giardia lamblia	Alpha-tubulin	0.0404	0.6715	0.6681
Brugia malayi	Tubulin beta chain	0.0163	0.0725	0.0725
Schistosoma mansoni	tubulin subunit delta	0.0138	0.0102	0.0102
Schistosoma mansoni	tubulin subunit alpha	0.0138	0.0102	0.0102
Leishmania major	gamma-tubulin	0.0329	0.4862	0.0817
Leishmania major	beta tubulin	0.0535	1	1
Echinococcus granulosus	beta tubulin	0.0535	1	1
Echinococcus multilocularis	tubulin gamma 1 chain	0.0329	0.4862	0.4862
Echinococcus multilocularis	tubulin alpha chain	0.0404	0.6715	0.6715
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0404	0.6715	0.6715
Echinococcus granulosus	alpha tubulin	0.0404	0.6715	0.6715
Trichomonas vaginalis	tubulin beta chain, putative	0.0404	0.6715	0.6681
Brugia malayi	tubulin alpha chain - mouse	0.0404	0.6715	0.6715
Leishmania major	beta tubulin	0.0535	1	1
Plasmodium falciparum	alpha tubulin 2	0.0404	0.6715	0.6681
Brugia malayi	Tubulin alpha chain	0.0404	0.6715	0.6715
Echinococcus granulosus	tubulin alpha 3 chain	0.0404	0.6715	0.6715
Schistosoma mansoni	alpha tubulin	0.0404	0.6715	0.6715
Trichomonas vaginalis	tubulin beta chain, putative	0.0163	0.0725	0.0629
Mycobacterium leprae	cell division protein FtsZ	0.0138	0.0102	0.5
Mycobacterium ulcerans	cell division protein FtsZ	0.0138	0.0102	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.0535	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0404	0.6715	0.6715
Echinococcus granulosus	Tubulin beta 2C chain	0.0535	1	1
Schistosoma mansoni	tubulin subunit beta	0.0535	1	1
Schistosoma mansoni	tubulin subunit beta	0.0535	1	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0535	1	1
Trypanosoma brucei	alpha tubulin	0.0404	0.6715	0.6459
Echinococcus granulosus	tubulin alpha 3 chain	0.0404	0.6715	0.6715
Leishmania major	beta tubulin	0.0535	1	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0535	1	1
Loa Loa (eye worm)	beta-tubulin	0.0535	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.0535	1	1
Trypanosoma cruzi	alpha tubulin, putative	0.0404	0.6715	0.4129
Echinococcus granulosus	tubulin gamma 1 chain	0.0329	0.4862	0.4862
Trichomonas vaginalis	tubulin alpha chain, putative	0.0163	0.0725	0.0629
Leishmania major	alpha tubulin	0.0404	0.6715	0.4129
Loa Loa (eye worm)	tubulin beta chain	0.0535	1	1
Schistosoma mansoni	alpha tubulin	0.0404	0.6715	0.6715
Trichomonas vaginalis	tubulin gamma chain, putative	0.0329	0.4862	0.4809
Echinococcus multilocularis	Tubulin beta 2C chain	0.0535	1	1
Trypanosoma brucei	beta tubulin	0.0301	0.4166	0.371
Echinococcus multilocularis	tubulin alpha chain	0.0404	0.6715	0.6715
Trypanosoma cruzi	epsilon tubulin, putative	0.0329	0.4852	0.0798
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0404	0.6715	0.6681
Trichomonas vaginalis	tubulin beta chain, putative	0.0404	0.6715	0.6681
Echinococcus multilocularis	Tubulin beta 2C chain	0.0535	1	1
Leishmania major	epsilon tubulin, putative	0.0329	0.4852	0.0798
Loa Loa (eye worm)	BEN-1 protein	0.0535	1	1
Loa Loa (eye worm)	alpha-tubulin	0.0404	0.6715	0.6715
Echinococcus multilocularis	tubulin epsilon chain	0.0329	0.4852	0.4852
Trichomonas vaginalis	tubulin gamma chain, putative	0.0535	1	1
Loa Loa (eye worm)	hypothetical protein	0.0265	0.3275	0.3275
Leishmania major	beta tubulin	0.0535	1	1
Leishmania major	beta tubulin	0.0535	1	1
Schistosoma mansoni	alpha tubulin	0.0404	0.6715	0.6715
Echinococcus multilocularis	tubulin beta 1 chain	0.0535	1	1
Leishmania major	beta tubulin	0.0535	1	1
Brugia malayi	Tubulin alpha chain	0.0138	0.0102	0.0102
Loa Loa (eye worm)	tubulin gamma chain	0.0329	0.4862	0.4862
Trypanosoma brucei	alpha tubulin	0.0404	0.6715	0.6459
Loa Loa (eye worm)	tubulin alpha chain	0.0404	0.6715	0.6715
Echinococcus multilocularis	beta tubulin	0.0535	1	1
Echinococcus granulosus	tubulin alpha chain	0.0404	0.6715	0.6715
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0301	0.4166	0.3666
Echinococcus granulosus	Tubulin beta 2C chain	0.0535	1	1
Schistosoma mansoni	tubulin subunit beta	0.0535	1	1
Plasmodium falciparum	tubulin gamma chain	0.0329	0.4862	0.4809
Leishmania major	beta tubulin	0.0535	1	1
Plasmodium falciparum	alpha tubulin 1	0.0404	0.6715	0.6681
Echinococcus multilocularis	beta tubulin	0.0535	1	1
Loa Loa (eye worm)	tubulin beta-1 chain	0.0535	1	1
Brugia malayi	Tubulin gamma chain	0.0329	0.4862	0.4862
Leishmania major	beta tubulin	0.0535	1	1
Toxoplasma gondii	beta-1 tubulin, putative	0.0535	1	1
Trypanosoma brucei	epsilon tubulin	0.0329	0.4852	0.445
Trichomonas vaginalis	tubulin alpha chain, putative	0.0301	0.4166	0.4105
Trypanosoma brucei	epsilon tubulin	0.0301	0.4166	0.371
Brugia malayi	Tubulin alpha-2 chain	0.0404	0.6715	0.6715
Brugia malayi	alpha-tubulin	0.0404	0.6715	0.6715
Brugia malayi	beta-tubulin, identical	0.0535	1	1
Echinococcus multilocularis	hypothetical protein	0.0404	0.6715	0.6715
Trypanosoma cruzi	zeta tubulin, putative	0.0427	0.7296	0.5167
Leishmania major	zeta tubulin, putative	0.0427	0.7296	0.5167
Leishmania major	beta tubulin	0.0535	1	1
Echinococcus multilocularis	tubulin subunit TubB	0.0404	0.6715	0.6715
Schistosoma mansoni	tubulin subunit beta	0.0138	0.0102	0.0102
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0265	0.3275	0.3275
Trypanosoma brucei	beta tubulin	0.0535	1	1
Leishmania major	alpha tubulin	0.0404	0.6715	0.4129
Schistosoma mansoni	tubulin subunit alpha	0.0404	0.6715	0.6715
Loa Loa (eye worm)	hypothetical protein	0.0404	0.6715	0.6715
Trypanosoma brucei	tubulin gamma chain	0.0329	0.4862	0.4461
Leishmania major	beta tubulin	0.0535	1	1
Trypanosoma brucei	beta tubulin	0.0535	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0404	0.6715	0.6715
Schistosoma mansoni	tubulin subunit beta	0.0535	1	1
Echinococcus granulosus	tubulin epsilon chain	0.0329	0.4852	0.4852
Echinococcus granulosus	Tubulin alpha 1 chain	0.0404	0.6715	0.6715
Leishmania major	beta tubulin	0.0535	1	1
Brugia malayi	Tubulin alpha-2 chain	0.0404	0.6715	0.6715
Schistosoma mansoni	tubulin subunit alpha	0.0404	0.6715	0.6715
Leishmania major	alpha tubulin	0.0404	0.6715	0.4129
Loa Loa (eye worm)	BEN-1 protein	0.0535	1	1
Loa Loa (eye worm)	tubulin alpha chain	0.0404	0.6715	0.6715
Echinococcus granulosus	tubulin alpha 1C chain	0.0404	0.6715	0.6715
Leishmania major	alpha tubulin	0.0404	0.6715	0.4129
Brugia malayi	Cell division protein ftsZ	0.0138	0.0102	0.0102
Leishmania major	beta tubulin	0.0535	1	1
Echinococcus granulosus	tubulin beta 1 chain	0.0535	1	1
Leishmania major	alpha tubulin	0.0404	0.6715	0.4129
Giardia lamblia	Beta tubulin	0.0535	1	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0404	0.6715	0.6715
Schistosoma mansoni	tubulin subunit alpha	0.0404	0.6715	0.6715
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0535	1	1
Trichomonas vaginalis	tubulin, putative	0.0163	0.0725	0.0629
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0265	0.3275	0.3205
Trypanosoma brucei	alpha tubulin	0.0404	0.6715	0.6459
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0404	0.6715	0.6715
Echinococcus multilocularis	tubulin alpha 3 chain	0.0404	0.6715	0.6715
Trypanosoma brucei	beta tubulin	0.0535	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0404	0.6715	0.6715
Echinococcus multilocularis	tubulin delta chain	0.0138	0.0102	0.0102
Echinococcus granulosus	tubulin alpha	0.0301	0.4166	0.4166
Leishmania major	beta tubulin	0.0535	1	1
Toxoplasma gondii	beta tubulin	0.0535	1	1
Giardia lamblia	Beta tubulin	0.0535	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0404	0.6715	0.6681
Entamoeba histolytica	tubulin alpha-1 chain	0.0404	0.6715	0.3607
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.024	0.2652	0.2576
Trypanosoma brucei	beta tubulin	0.0535	1	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0404	0.6715	0.6715
Entamoeba histolytica	tubulin family protein	0.0535	1	1
Echinococcus multilocularis	peroxisome assembly protein 26	0.0404	0.6715	0.6715
Echinococcus multilocularis	tubulin alpha 1C chain	0.0404	0.6715	0.6715
Trypanosoma cruzi	tubulin gamma chain	0.0329	0.4862	0.0817
Echinococcus multilocularis	Tubulin beta 2C chain	0.0535	1	1
Leishmania major	alpha tubulin	0.0404	0.6715	0.4129
Trichomonas vaginalis	tubulin beta chain, putative	0.0404	0.6715	0.6681
Toxoplasma gondii	alpha tubulin TUBA1	0.0404	0.6715	0.6434
Plasmodium falciparum	tubulin epsilon chain, putative	0.0329	0.4852	0.4799
Echinococcus granulosus	tubulin alpha chain	0.0404	0.6715	0.6715
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0163	0.0725	0.0629
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0404	0.6715	0.6715
Trichomonas vaginalis	tubulin beta chain, putative	0.0404	0.6715	0.6681
Brugia malayi	Tubulin beta chain	0.0138	0.0102	0.0102
Echinococcus multilocularis	Tubulin beta 2C chain	0.0535	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.0163	0.0725	0.0629
Leishmania major	alpha tubulin	0.0404	0.6715	0.4129
Trypanosoma cruzi	epsilon tubulin, putative	0.0329	0.4852	0.0798
Toxoplasma gondii	beta-tubulin, putative	0.0535	1	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0404	0.6715	0.6715
Trichomonas vaginalis	tubulin beta chain, putative	0.0404	0.6715	0.6681
Echinococcus granulosus	tubulin alpha 1C chain	0.0404	0.6715	0.6715
Loa Loa (eye worm)	tubulin alpha 2	0.0265	0.3275	0.3275
Giardia lamblia	Alpha-tubulin	0.0404	0.6715	0.6681
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0535	1	1
Plasmodium vivax	tubulin beta chain, putative	0.0535	1	1
Echinococcus multilocularis	tubulin subunit beta	0.0535	1	1
Echinococcus granulosus	beta tubulin	0.0535	1	1
Echinococcus granulosus	tubulin alpha chain	0.0404	0.6715	0.6715
Loa Loa (eye worm)	hypothetical protein	0.024	0.2652	0.2652
Giardia lamblia	Beta tubulin	0.0535	1	1
Giardia lamblia	Epsilon tubulin	0.0166	0.0789	0.0694
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0311	0.4405	0.3926
Plasmodium vivax	tubulin alpha chain, putative	0.0404	0.6715	0.6681
Echinococcus granulosus	tubulin subunit beta	0.0535	1	1
Trichomonas vaginalis	tubulin, putative	0.0163	0.0725	0.0629
Trichomonas vaginalis	tubulin, putative	0.0166	0.0799	0.0704
Loa Loa (eye worm)	tubulin beta chain	0.0138	0.0102	0.0102
Plasmodium falciparum	tubulin beta chain	0.0535	1	1
Giardia lamblia	Gamma tubulin	0.0329	0.4862	0.4809
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsZ	0.0138	0.0102	0.5
Echinococcus granulosus	tubulin subunit TubB	0.0404	0.6715	0.6715
Trypanosoma brucei	tubulin delta chain	0.0311	0.4405	0.3968
Onchocerca volvulus		0.0163	0.0725	0.5
Leishmania major	beta tubulin	0.0535	1	1
Trypanosoma cruzi	beta tubulin, putative	0.0535	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0535	1	1
Echinococcus granulosus	tubulin delta chain	0.0138	0.0102	0.0102
Mycobacterium tuberculosis	Cell division protein FtsZ	0.0138	0.0102	0.5
Leishmania major	beta tubulin	0.0535	1	1
Leishmania major	beta tubulin	0.0535	1	1
Echinococcus multilocularis	tubulin alpha chain	0.0404	0.6715	0.6715
Trypanosoma brucei	alpha tubulin	0.0404	0.6715	0.6459
Echinococcus multilocularis	tubulin alpha	0.0301	0.4166	0.4166
Schistosoma mansoni	tubulin subunit beta	0.0535	1	1
Leishmania major	alpha tubulin	0.0404	0.6715	0.4129
Leishmania major	beta tubulin	0.0535	1	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0404	0.6715	0.6681
Leishmania major	alpha tubulin	0.0404	0.6715	0.4129
Echinococcus granulosus	tubulin alpha chain	0.0404	0.6715	0.6715
Trypanosoma cruzi	zeta tubulin, putative	0.0427	0.7296	0.5167
Entamoeba histolytica	tubulin alpha chain, putative	0.0404	0.6715	0.3607
Loa Loa (eye worm)	tubulin alpha 2	0.0265	0.3275	0.3275
Toxoplasma gondii	alpha-tubulin I, putative	0.0404	0.6715	0.6434
Trypanosoma brucei	epsilon tubulin	0.0329	0.4852	0.445
Echinococcus granulosus	Tubulin beta 2C chain	0.0535	1	1
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0535	1	1
Trypanosoma brucei	zeta tubulin, putative	0.0427	0.7296	0.7085
Leishmania major	alpha tubulin	0.0404	0.6715	0.4129
Plasmodium vivax	tubulin alpha chain, putative	0.0404	0.6715	0.6681
Loa Loa (eye worm)	tubulin alpha-3 chain	0.024	0.2652	0.2652
Echinococcus granulosus	tubulin alpha chain	0.0404	0.6715	0.6715
Schistosoma mansoni	tubulin subunit beta	0.0535	1	1
Echinococcus granulosus	peroxisome assembly protein 26	0.0404	0.6715	0.6715
Plasmodium vivax	tubulin epsilon chain, putative	0.0329	0.4852	0.4799
Trichomonas vaginalis	tubulin beta chain, putative	0.0535	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0535	1	1
Trypanosoma brucei	zeta tubulin	0.0427	0.7296	0.7085
Schistosoma mansoni	tubulin subunit epsilon	0.0329	0.4852	0.4852
Brugia malayi	tubulin alpha-2 chain	0.0404	0.6715	0.6715
Echinococcus multilocularis	tubulin alpha 3 chain	0.0404	0.6715	0.6715
Plasmodium vivax	tubulin gamma chain, putative	0.0329	0.4862	0.4809
Leishmania major	alpha tubulin	0.0404	0.6715	0.4129
Treponema pallidum	cell division protein FtsZ	0.0138	0.0102	0.5
Echinococcus multilocularis	tubulin alpha chain	0.0404	0.6715	0.6715
Trichomonas vaginalis	tubulin, putative	0.0535	1	1
Leishmania major	beta tubulin	0.0535	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0404	0.6715	0.6681
Trichomonas vaginalis	tubulin alpha chain, putative	0.0535	1	1
Schistosoma mansoni	tubulin subunit gamma	0.0329	0.4862	0.4862
Leishmania major	alpha tubulin	0.0404	0.6715	0.4129
Trichomonas vaginalis	tubulin alpha chain, putative	0.0163	0.0725	0.0629
Trichomonas vaginalis	tubulin gamma chain, putative	0.0329	0.4852	0.4799
Entamoeba histolytica	tubulin family protein	0.0535	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0445 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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)	35.4813 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1879871

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 1542264