TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 367.869 | Formula: C22H22ClNO2
H donors: 2 H acceptors: 1 LogP: 5.34 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@@H]([C@@H](c1ccc(cc1)Cl)Nc1ccccc1)OCc1ccccc1
InChi: 1S/C22H22ClNO2/c23-19-13-11-18(12-14-19)22(24-20-9-5-2-6-10-20)21(15-25)26-16-17-7-3-1-4-8-17/h1-14,21-22,24-25H,15-16H2/t21-,22+/m0/s1
InChiKey: VYDVCXABRAUPPX-FCHUYYIVSA-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
Brugia malayi	p70 ribosomal S6 kinase beta	0.0658694	0.647452	0.676209
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0469175	0.359713	0.0664186
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.086289	0.957473	1
Trichomonas vaginalis	AGC family protein kinase	0.0686705	0.689979	0.720625
Trichomonas vaginalis	AGC family protein kinase	0.0686705	0.689979	0.720625
Schistosoma mansoni	serine/threonine protein kinase	0.086289	0.957473	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0426445	0.29484	0.307935
Leishmania major	protein kinase A catalytic subunit	0.086289	0.957473	0.5
Toxoplasma gondii	protein kinase, cAMP-dependent, catalytic chain	0.086289	0.957473	1
Schistosoma mansoni	serine/threonine protein kinase	0.086289	0.957473	1
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0441164	0.317186	0.331274
Brugia malayi	Protein kinase domain containing protein	0.0686705	0.689979	0.720625
Trichomonas vaginalis	AGC family protein kinase	0.086289	0.957473	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0890901	1	1
Trypanosoma brucei	cAMP-dependent protein kinase catalytic subunit 2	0.086289	0.957473	1
Trichomonas vaginalis	AGC family protein kinase	0.0686705	0.689979	0.720625
Echinococcus multilocularis	enhancer of mRNA decapping protein 4	0.0848172	0.935127	0.976661
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.086289	0.957473	1
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.086289	0.957473	1
Entamoeba histolytica	protein kinase, putative	0.0686705	0.689979	0.689979
Entamoeba histolytica	protein kinase 2, putative	0.0441164	0.317186	0.317186
Echinococcus multilocularis	nervana 2	0.0426445	0.29484	0.307935
Echinococcus granulosus	nervana 2	0.0426445	0.29484	0.307935
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 3	0.086289	0.957473	1
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.086289	0.957473	1
Brugia malayi	cAMP-dependent protein kinase catalytic subunit, putative	0.086289	0.957473	1
Echinococcus multilocularis	rac serine:threonine kinase	0.0469175	0.359713	0.37569
Plasmodium vivax	cAMP-dependent protein kinase catalytic subunit, putative	0.086289	0.957473	1
Trypanosoma brucei	protein kinase A catalytic subunit, putative	0.086289	0.957473	1
Leishmania major	protein kinase A catalytic subunit isoform 1	0.086289	0.957473	0.5
Toxoplasma gondii	AGC kinase	0.086289	0.957473	1
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 2	0.086289	0.957473	1
Echinococcus granulosus	serine threonine protein kinase nrc	0.0441164	0.317186	0.331274
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0441164	0.317186	0.331274
Loa Loa (eye worm)	hypothetical protein	0.086289	0.957473	1
Echinococcus granulosus	nervana 2	0.0426445	0.29484	0.307935
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.086289	0.957473	1
Trichomonas vaginalis	AGC family protein kinase	0.0686705	0.689979	0.720625
Entamoeba histolytica	protein kinase, putative	0.0658694	0.647452	0.647452
Echinococcus granulosus	Glutaredoxin protein 5	0.0426445	0.29484	0.307935
Toxoplasma gondii	AGC kinase	0.086289	0.957473	1
Giardia lamblia	Kinase, AGC PKA	0.086289	0.957473	1
Schistosoma mansoni	serine/threonine protein kinase	0.086289	0.957473	1
Trypanosoma brucei	cAMP-dependent protein kinase catalytic subunit 1	0.086289	0.957473	1
Leishmania major	protein kinase A catalytic subunit isoform 2	0.086289	0.957473	0.5
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0686705	0.689979	0.720625
Echinococcus granulosus	serine/threonine protein kinase	0.0469175	0.359713	0.37569
Trichomonas vaginalis	AGC family protein kinase	0.0686705	0.689979	0.720625
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.086289	0.957473	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0658694	0.647452	0.676209
Loa Loa (eye worm)	AGC/PKA protein kinase	0.086289	0.957473	1
Trichomonas vaginalis	AGC family protein kinase	0.0686705	0.689979	0.720625
Plasmodium falciparum	cAMP-dependent protein kinase catalytic subunit	0.086289	0.957473	1
Echinococcus multilocularis	cAMP dependent protein kinase catalytic subunit	0.086289	0.957473	1
Trichomonas vaginalis	AGC family protein kinase	0.0686705	0.689979	0.720625
Echinococcus granulosus	enhancer of mRNA decapping protein 4	0.0848172	0.935127	0.976661
Schistosoma mansoni	serine/threonine-protein kinase	0.0469175	0.359713	0.37569
Echinococcus multilocularis	nervana 2	0.0426445	0.29484	0.307935
Trypanosoma cruzi	cAMP-dependent protein kinase catalytic subunit 1	0.086289	0.957473	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0469175	0.359713	0.359713
Entamoeba histolytica	protein kinase, putative	0.0686705	0.689979	0.689979
Echinococcus multilocularis	Glutaredoxin protein 5	0.0426445	0.29484	0.307935
Echinococcus granulosus	cAMP dependent protein kinase catalytic subunit	0.086289	0.957473	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0469175	0.359713	0.359713
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0890901	1	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0469175	0.359713	0.37569
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0426445	0.29484	0.307935
Trichomonas vaginalis	AGC family protein kinase	0.0260259	0.042527	0.0444158
Loa Loa (eye worm)	AGC/PKA protein kinase	0.086289	0.957473	1
Trypanosoma cruzi	Protein kinase B	0.0469175	0.359713	0.0664186

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 6.36 uM	Antiplasmodial activity after 48 hrs against chloroquine-sensitive Plasmodium falciparum D10 infected human erythrocytes by LDH reporter assay	ChEMBL.	19463002
IC90 (functional)	= 12.48 uM	Antiplasmodial activity after 48 hrs against chloroquine-sensitive Plasmodium falciparum D10 infected human erythrocytes by LDH reporter assay	ChEMBL.	19463002

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	19463002

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: CHEMBL495619

Bibliographic References

No literature references available for this target.

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Detailed information for compound 997255