TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 222.671 | Formula: C11H11ClN2O
H donors: 1 H acceptors: 3 LogP: 2.08 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CCc1cc(C(C(=C)C#N)O)c(nc1)Cl
InChi: 1S/C11H11ClN2O/c1-3-8-4-9(11(12)14-6-8)10(15)7(2)5-13/h4,6,10,15H,2-3H2,1H3
InChiKey: KTILHWUZCZYCFX-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

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
Trichomonas vaginalis	multidrug resistance pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.000944445	0.0275872	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.00101347	0.035278	0.00790896
Echinococcus granulosus	multidrug and toxin extrusion protein 2	0.00967238	1	1
Brugia malayi	Cytochrome P450 family protein	0.0010624	0.0407289	1
Echinococcus granulosus	FTZ F1 alpha	0.00101347	0.035278	0.00790896
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.00101347	0.035278	0.866166
Schistosoma mansoni	multidrug resistance protein	0.00967238	1	1
Trypanosoma brucei	membrane transporter protein, putative	0.00967238	1	1
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	multidrug resistance pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.00101347	0.035278	0.00790896
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.00967238	1	1
Trypanosoma brucei	membrane transporter protein, putative	0.00967238	1	1
Onchocerca volvulus		0.00101347	0.035278	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.00101347	0.035278	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.00967238	1	1
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.00101347	0.035278	0.5
Trichomonas vaginalis	multidrug resistance pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.000944445	0.0275872	0.5
Schistosoma mansoni	coup transcription factor	0.00101347	0.035278	0.00790896
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	multidrug resistance pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.00101347	0.035278	0.866166
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.00101347	0.035278	0.00790896
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Leishmania major	hypothetical protein, conserved	0.00967238	1	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.00101347	0.035278	0.00790896
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0010624	0.0407289	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0010624	0.0407289	1
Schistosoma mansoni	RAR-like nuclear receptor	0.00101347	0.035278	0.00790896
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.00101347	0.035278	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.000944445	0.0275872	0.5
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.00101347	0.035278	0.00790896
Leishmania major	hypothetical protein, conserved	0.00967238	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.000944445	0.0275872	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.00101347	0.035278	0.00790896
Trichomonas vaginalis	conserved hypothetical protein	0.000944445	0.0275872	0.5
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.00101347	0.035278	0.00790896
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.00101347	0.035278	0.00790896
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.00101347	0.035278	0.00790896
Treponema pallidum	hypothetical protein	0.000944445	0.0275872	0.5
Loa Loa (eye worm)	hypothetical protein	0.00101347	0.035278	0.866166
Trypanosoma cruzi	hypothetical protein, conserved	0.00967238	1	1
Trichomonas vaginalis	multidrug resistance pump, putative	0.000944445	0.0275872	0.5
Loa Loa (eye worm)	hypothetical protein	0.00101347	0.035278	0.866166
Giardia lamblia	Na+ driven multidrug efflux pump	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trypanosoma cruzi	cytochrome P450, putative	0.0010624	0.0407289	0.0135145
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.00101347	0.035278	0.866166
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.00101347	0.035278	0.00790896
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.00101347	0.035278	0.00790896
Trypanosoma cruzi	cytochrome P450, putative	0.0010624	0.0407289	0.0135145
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.00101347	0.035278	0.866166
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.00101347	0.035278	0.866166
Loa Loa (eye worm)	cytochrome P450 family protein	0.0010624	0.0407289	1
Trichomonas vaginalis	conserved hypothetical protein	0.000944445	0.0275872	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.00101347	0.035278	0.00790896
Trichomonas vaginalis	conserved hypothetical protein	0.000944445	0.0275872	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.00101347	0.035278	0.00790896
Giardia lamblia	Na+ driven multidrug efflux pump	0.000944445	0.0275872	0.5
Trichomonas vaginalis	multidrug resistance pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	multidrug resistance pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.000944445	0.0275872	0.5
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.00101347	0.035278	0.00790896
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.00101347	0.035278	0.00790896
Echinococcus multilocularis	ecdysone induced protein 78C	0.00101347	0.035278	0.00790896
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.00101347	0.035278	0.866166
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0010624	0.0407289	1
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trypanosoma brucei	MATE efflux family protein, putative	0.00967238	1	1
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Echinococcus multilocularis	Multi antimicrobial extrusion protein MatE	0.00872794	0.894776	0.891791
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.00101347	0.035278	0.00790896
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.00101347	0.035278	0.00790896
Echinococcus multilocularis	thyroid hormone receptor alpha	0.00101347	0.035278	0.00790896
Trypanosoma brucei	membrane transporter protein, putative	0.00967238	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.00101347	0.035278	0.00790896
Schistosoma mansoni	thyroid hormone receptor	0.00101347	0.035278	0.00790896
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Leishmania major	cytochrome p450-like protein	0.0010624	0.0407289	0.0135145
Schistosoma mansoni	nuclear hormone receptor	0.00101347	0.035278	0.00790896
Loa Loa (eye worm)	hypothetical protein	0.00101347	0.035278	0.866166
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.00101347	0.035278	0.866166
Trypanosoma brucei	cytochrome P450, putative	0.0010624	0.0407289	0.0135145
Trypanosoma cruzi	membrane transporter protein, putative	0.00967238	1	1
Loa Loa (eye worm)	hypothetical protein	0.00101347	0.035278	0.866166
Loa Loa (eye worm)	steroid hormone receptor	0.00101347	0.035278	0.866166
Trichomonas vaginalis	multidrug resistance pump, putative	0.000944445	0.0275872	0.5
Schistosoma mansoni	thyroid hormone receptor	0.00101347	0.035278	0.00790896
Echinococcus multilocularis	multidrug and toxin extrusion protein 2	0.00967238	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.00967238	1	1
Loa Loa (eye worm)	hypothetical protein	0.00101347	0.035278	0.866166
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	multidrug resistance pump, putative	0.000944445	0.0275872	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.00101347	0.035278	0.00790896
Trichomonas vaginalis	multidrug resistance pump, putative	0.000944445	0.0275872	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.00101347	0.035278	0.00790896
Trichomonas vaginalis	conserved hypothetical protein	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.00101347	0.035278	0.00790896
Plasmodium falciparum	multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.00967238	1	1
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	multidrug resistance pump, putative	0.000944445	0.0275872	0.5
Loa Loa (eye worm)	hypothetical protein	0.00101347	0.035278	0.866166
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.00101347	0.035278	0.00790896
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.00101347	0.035278	0.00790896
Brugia malayi	Cytochrome P450 family protein	0.0010624	0.0407289	1
Trichomonas vaginalis	conserved hypothetical protein	0.000944445	0.0275872	0.5
Trichomonas vaginalis	multidrug resistance pump, putative	0.000944445	0.0275872	0.5
Loa Loa (eye worm)	hypothetical protein	0.00101347	0.035278	0.866166
Giardia lamblia	Na+ driven multidrug efflux pump	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Trichomonas vaginalis	Na+ driven multidrug efflux pump, putative	0.000944445	0.0275872	0.5
Loa Loa (eye worm)	hypothetical protein	0.00101347	0.035278	0.866166

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.8 ug ml-1	Anti-malarial activity against chloroquine sensitive Plasmodium falciparum FDL-B for schizont maturation inhibition after 24 hrs	ChEMBL.	16213708
IC50 (functional)	= 1.8 ug ml-1	Anti-malarial activity against chloroquine sensitive Plasmodium falciparum FDL-B for schizont maturation inhibition after 24 hrs	ChEMBL.	16213708
IC50 (functional)	= 1.8 ug ml-1	Antimalarial activity against chloroquine-sensitive Plasmodium falciparum FLD-B assessed as inhibition of schizont maturation	ChEMBL.	22632793
IC50 (functional)	= 2.5 ug ml-1	Anti-malarial activity against chloroquine resistant Plasmodium falciparum FDL-NG for schizont maturation inhibition after 24 hrs	ChEMBL.	16213708
IC50 (functional)	= 2.5 ug ml-1	Anti-malarial activity against chloroquine resistant Plasmodium falciparum FDL-NG for schizont maturation inhibition after 24 hrs	ChEMBL.	16213708
IC50 (functional)	= 4 ug ml-1	Anti-malarial activity against chloroquine sensitive Plasmodium falciparum FDL-B for total parasite growth inhibition after 48 hrs	ChEMBL.	16213708
IC50 (functional)	= 4 ug ml-1	Anti-malarial activity against chloroquine sensitive Plasmodium falciparum FDL-B for total parasite growth inhibition after 48 hrs	ChEMBL.	16213708
IC50 (functional)	= 5.5 ug ml-1	Anti-malarial activity against chloroquine resistant Plasmodium falciparum FDL-NG for total parasite growth inhibition after 48 hrs	ChEMBL.	16213708
IC50 (functional)	= 5.5 ug ml-1	Anti-malarial activity against chloroquine resistant Plasmodium falciparum FDL-NG for total parasite growth inhibition after 48 hrs	ChEMBL.	16213708
IC90 (functional)	= 6.5 ug ml-1	Anti-malarial activity against chloroquine resistant Plasmodium falciparum FDL-NG for schizont maturation inhibition after 24 hrs	ChEMBL.	16213708
IC90 (functional)	= 6.5 ug ml-1	Anti-malarial activity against chloroquine resistant Plasmodium falciparum FDL-NG for schizont maturation inhibition after 24 hrs	ChEMBL.	16213708
IC90 (functional)	= 15.5 ug ml-1	Anti-malarial activity against chloroquine sensitive Plasmodium falciparum FDL-B for schizont maturation inhibition after 24 hrs	ChEMBL.	16213708
IC90 (functional)	= 15.5 ug ml-1	Anti-malarial activity against chloroquine sensitive Plasmodium falciparum FDL-B for schizont maturation inhibition after 24 hrs	ChEMBL.	16213708
IC90 (functional)	= 26 ug ml-1	Anti-malarial activity against chloroquine resistant Plasmodium falciparum FDL-NG for total parasite growth inhibition after 48 hrs	ChEMBL.	16213708
IC90 (functional)	= 26 ug ml-1	Anti-malarial activity against chloroquine resistant Plasmodium falciparum FDL-NG for total parasite growth inhibition after 48 hrs	ChEMBL.	16213708
IC90 (functional)	= 31 ug ml-1	Anti-malarial activity against chloroquine sensitive Plasmodium falciparum FDL-B for total parasite growth inhibition after 48 hrs	ChEMBL.	16213708
IC90 (functional)	= 31 ug ml-1	Anti-malarial activity against chloroquine sensitive Plasmodium falciparum FDL-B for total parasite growth inhibition after 48 hrs	ChEMBL.	16213708

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	16213708

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: CHEMBL200330

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 347297