TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.982 | Formula: C27H27ClN4O2
H donors: 2 H acceptors: 2 LogP: 4.46 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc2c(c1)nccc2NCCNCc1cc(=O)c(cn1C1CC1)OCc1ccccc1
InChi: 1S/C27H27ClN4O2/c28-20-6-9-23-24(10-11-30-25(23)14-20)31-13-12-29-16-22-15-26(33)27(17-32(22)21-7-8-21)34-18-19-4-2-1-3-5-19/h1-6,9-11,14-15,17,21,29H,7-8,12-13,16,18H2,(H,30,31)
InChiKey: YAJCNTSKHPRJSV-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.00331374	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.00331374	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017506	0.107081	0.107081
Entamoeba histolytica	tubulin family protein	0.00242797	0.494016	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.00331374	1	1
Loa Loa (eye worm)	beta-tubulin	0.00242797	0.494016	0.494016
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.00331374	1	1
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Giardia lamblia	Beta tubulin	0.00242797	0.494016	0.5
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017506	0.107081	0.107081
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.00331374	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.00331374	1	1
Schistosoma mansoni	nuclear hormone receptor	0.00331374	1	1
Onchocerca volvulus		0.00331374	1	1
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.00331374	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.00331374	1	1
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.00331374	1	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.00331374	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.00331374	1	1
Loa Loa (eye worm)	hypothetical protein	0.00331374	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.00331374	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017506	0.107081	0.107081
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0017506	0.107081	0.107081
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.00331374	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.00331374	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.00331374	1	1
Trypanosoma brucei	beta tubulin	0.00242797	0.494016	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.00242797	0.494016	0.494016
Loa Loa (eye worm)	hypothetical protein	0.00331374	1	1
Schistosoma mansoni	tubulin subunit beta	0.00242797	0.494016	0.494016
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Loa Loa (eye worm)	hypothetical protein	0.00331374	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.00331374	1	1
Brugia malayi	nuclear hormone receptor	0.00331374	1	1
Entamoeba histolytica	tubulin family protein	0.00242797	0.494016	0.5
Schistosoma mansoni	tubulin subunit beta	0.00242797	0.494016	0.494016
Loa Loa (eye worm)	hypothetical protein	0.00331374	1	1
Trypanosoma brucei	beta tubulin	0.00242797	0.494016	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.00331374	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.00331374	1	1
Brugia malayi	steroid hormone receptor	0.00331374	1	1
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Echinococcus granulosus	Tubulin beta 2C chain	0.00242797	0.494016	0.494016
Toxoplasma gondii	beta-tubulin, putative	0.00242797	0.494016	0.5
Schistosoma mansoni	thyroid hormone receptor	0.00331374	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.00331374	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0017506	0.107081	0.107081
Brugia malayi	Nuclear hormone receptor-like 1	0.0017506	0.107081	0.107081
Echinococcus granulosus	tubulin beta 4A class IVa	0.00242797	0.494016	0.494016
Brugia malayi	ecdysteroid receptor	0.00331374	1	1
Echinococcus multilocularis	tubulin beta 1 chain	0.00242797	0.494016	0.494016
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.00331374	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.00242797	0.494016	0.494016
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.00331374	1	1
Schistosoma mansoni	tubulin subunit beta	0.00242797	0.494016	0.494016
Loa Loa (eye worm)	tubulin beta chain	0.00242797	0.494016	0.494016
Toxoplasma gondii	beta tubulin	0.00242797	0.494016	0.5
Loa Loa (eye worm)	hypothetical protein	0.00331374	1	1
Loa Loa (eye worm)	tubulin beta-2A chain	0.00242797	0.494016	0.494016
Trichomonas vaginalis	tubulin epsilon chain, putative	0.00242797	0.494016	0.5
Trypanosoma cruzi	beta tubulin, putative	0.00242797	0.494016	0.5
Loa Loa (eye worm)	hypothetical protein	0.00331374	1	1
Trichomonas vaginalis	tubulin beta chain, putative	0.00242797	0.494016	0.5
Loa Loa (eye worm)	steroid hormone receptor	0.00331374	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0017506	0.107081	0.107081
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.00331374	1	1
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0017506	0.107081	0.107081
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Loa Loa (eye worm)	hypothetical protein	0.00331374	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.00331374	1	1
Echinococcus granulosus	FTZ F1 alpha	0.00331374	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.00331374	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.00331374	1	1
Echinococcus granulosus	beta tubulin	0.00242797	0.494016	0.494016
Echinococcus granulosus	Tubulin beta 2C chain	0.00242797	0.494016	0.494016
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.00331374	1	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.00331374	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.00242797	0.494016	0.494016
Schistosoma mansoni	coup transcription factor	0.00331374	1	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.00331374	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.00331374	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.00331374	1	1
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Loa Loa (eye worm)	BEN-1 protein	0.00242797	0.494016	0.494016
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.00331374	1	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.00242797	0.494016	0.494016
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.00331374	1	1
Brugia malayi	nuclear receptor RXR	0.0017506	0.107081	0.107081
Toxoplasma gondii	beta-1 tubulin, putative	0.00242797	0.494016	0.5
Loa Loa (eye worm)	tubulin beta-1 chain	0.00242797	0.494016	0.494016
Brugia malayi	beta-tubulin, identical	0.00242797	0.494016	0.494016
Echinococcus granulosus	tubulin beta 1 chain	0.00242797	0.494016	0.494016
Loa Loa (eye worm)	hypothetical protein	0.00331374	1	1
Echinococcus multilocularis	tubulin subunit beta	0.00242797	0.494016	0.494016
Plasmodium vivax	tubulin beta chain, putative	0.00242797	0.494016	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.00331374	1	1
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0017506	0.107081	0.107081
Trypanosoma brucei	beta tubulin	0.00242797	0.494016	0.5
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.00331374	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.00331374	1	1
Echinococcus granulosus	ecdysone induced protein 78C	0.00331374	1	1
Trichomonas vaginalis	tubulin, putative	0.00242797	0.494016	0.5
Schistosoma mansoni	thyroid hormone receptor	0.00331374	1	1
Echinococcus multilocularis	beta tubulin	0.00242797	0.494016	0.494016
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.00331374	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.00242797	0.494016	0.494016
Loa Loa (eye worm)	tubulin beta-4 chain	0.00242797	0.494016	0.494016
Loa Loa (eye worm)	hypothetical protein	0.0017506	0.107081	0.107081
Plasmodium falciparum	tubulin beta chain	0.00242797	0.494016	0.5
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Loa Loa (eye worm)	BEN-1 protein	0.00242797	0.494016	0.494016
Brugia malayi	Tubulin beta-1 chain	0.00242797	0.494016	0.494016
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.00331374	1	1
Schistosoma mansoni	tubulin subunit beta	0.00242797	0.494016	0.494016
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.00331374	1	1
Brugia malayi	nuclear receptor NHR-88	0.00331374	1	1
Schistosoma mansoni	tubulin subunit beta	0.00242797	0.494016	0.494016
Brugia malayi	hypothetical protein	0.0017506	0.107081	0.107081
Schistosoma mansoni	retinoic acid receptor RXR	0.00331374	1	1
Trypanosoma brucei	beta tubulin	0.00242797	0.494016	0.5
Echinococcus granulosus	tubulin subunit beta	0.00242797	0.494016	0.494016
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.00331374	1	1
Giardia lamblia	Beta tubulin	0.00242797	0.494016	0.5
Trichomonas vaginalis	tubulin gamma chain, putative	0.00242797	0.494016	0.5
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.00242797	0.494016	0.494016
Echinococcus multilocularis	FTZ F1 alpha	0.00331374	1	1
Brugia malayi	Nuclear hormone receptor-like 1	0.00331374	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.00331374	1	1
Giardia lamblia	Beta tubulin	0.00242797	0.494016	0.5
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.00331374	1	1
Trichomonas vaginalis	tubulin alpha chain, putative	0.00242797	0.494016	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.00331374	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.00242797	0.494016	0.494016
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Echinococcus granulosus	beta tubulin	0.00242797	0.494016	0.494016
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.00331374	1	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.00331374	1	1
Echinococcus granulosus	Tubulin beta 2C chain	0.00242797	0.494016	0.494016
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Echinococcus multilocularis	beta tubulin	0.00242797	0.494016	0.494016
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.00331374	1	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.00331374	1	1
Leishmania major	beta tubulin	0.00242797	0.494016	0.5
Echinococcus multilocularis	Tubulin beta 2C chain	0.00242797	0.494016	0.494016
Schistosoma mansoni	RAR-like nuclear receptor	0.00331374	1	1
Brugia malayi	hypothetical protein	0.0017506	0.107081	0.107081
Schistosoma mansoni	tubulin subunit beta	0.00242797	0.494016	0.494016
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0017506	0.107081	0.107081
Trichomonas vaginalis	tubulin epsilon chain, putative	0.00242797	0.494016	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.00331374	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017506	0.107081	0.107081

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.04 uM	Antiplasmodial activity against Plasmodium falciparum K1 infected in erythrocytes assessed as [3H]hypoxanthine incorporation after 24 hrs by microbeta scintillation counting analysis	ChEMBL.	24974345
IC50 (functional)	= 0.04 uM	Antiplasmodial activity against Plasmodium falciparum 3D7 infected in erythrocytes assessed as [3H]hypoxanthine incorporation after 24 hrs by microbeta scintillation counting analysis	ChEMBL.	24974345
Ratio IC50 (functional)	= 1	Resistance index, ratio of IC50 for Plasmodium falciparum K1 to IC50 for Plasmodium falciparum 3D7	ChEMBL.	24974345

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum		24974345

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: CHEMBL3311429

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 918039