TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 366.841 | Formula: C21H19ClN2O2
H donors: 1 H acceptors: 1 LogP: 5.34 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=c1cc(Nc2ccc(cc2)N(C)C)c2c(o1)c1ccccc1cc2.Cl
InChi: 1S/C21H18N2O2.ClH/c1-23(2)16-10-8-15(9-11-16)22-19-13-20(24)25-21-17-6-4-3-5-14(17)7-12-18(19)21;/h3-13,22H,1-2H3;1H
InChiKey: AOQMWNCWKQROEK-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	AGC family protein kinase	0.3286	0.4344	0.8033
Trichomonas vaginalis	AGC family protein kinase	0.1095	0.0046	0.0086
Trypanosoma brucei	rac serine-threonine kinase, putative	0.3286	0.4344	0.5
Trichomonas vaginalis	AGC family protein kinase	0.3286	0.4344	0.8033
Loa Loa (eye worm)	AGC/AKT protein kinase	0.3286	0.4344	1
Echinococcus granulosus	nervana 2	0.2101	0.2019	0.8984
Echinococcus multilocularis	rac serine:threonine kinase	0.2214	0.2242	1
Trichomonas vaginalis	AGC family protein kinase	0.3286	0.4344	0.8033
Giardia lamblia	Encystation-specific protease	0.2341	0.249	0.0535
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.2214	0.2242	1
Trichomonas vaginalis	AGC family protein kinase	0.3286	0.4344	0.8033
Entamoeba histolytica	protein kinase, putative	0.3196	0.4167	0.9589
Echinococcus multilocularis	nervana 2	0.2101	0.2019	0.8984
Echinococcus granulosus	Glutaredoxin protein 5	0.2101	0.2019	0.8984
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.2124	0.2065	0.9195
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.2101	0.2019	0.8984
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.3828	0.5408	1
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.2341	0.249	0.0535
Entamoeba histolytica	protein kinase 2, putative	0.2124	0.2065	0.4697
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.2341	0.249	0.0535
Entamoeba histolytica	protein kinase, putative	0.3286	0.4344	1
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.2124	0.2065	0.9195
Entamoeba histolytica	protein kinase, putative	0.3286	0.4344	1
Echinococcus granulosus	serine/threonine protein kinase	0.2214	0.2242	1
Trichomonas vaginalis	AGC family protein kinase	0.1095	0.0046	0.0086
Trichomonas vaginalis	AGC family protein kinase	0.3286	0.4344	0.8033
Echinococcus granulosus	nervana 2	0.2101	0.2019	0.8984
Trypanosoma cruzi	Protein kinase B	0.2214	0.2242	1
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.6169	1	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.2214	0.2242	0.5109
Toxoplasma gondii	cathepsin CPC1	0.6169	1	1
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.6169	1	1
Brugia malayi	Protein kinase domain containing protein	0.3286	0.4344	1
Trichomonas vaginalis	AGC family protein kinase	0.1185	0.0223	0.0413
Echinococcus multilocularis	nervana 2	0.2101	0.2019	0.8984
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.6169	1	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.6169	1	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.3196	0.4167	0.9589
Toxoplasma gondii	preprocathepsin c precursor, putative	0.6169	1	1
Echinococcus multilocularis	Glutaredoxin protein 5	0.2101	0.2019	0.8984
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.2341	0.249	0.0535
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.2101	0.2019	0.8984
Toxoplasma gondii	AGC kinase	0.3196	0.4167	0.2234
Entamoeba histolytica	PH domain containing protein kinase, putative	0.2214	0.2242	0.5109
Schistosoma mansoni	serine/threonine-protein kinase	0.2214	0.2242	0.2206
Echinococcus granulosus	serine threonine protein kinase nrc	0.2124	0.2065	0.9195
Giardia lamblia	Dipeptidyl-peptidase I precursor	0.2341	0.249	0.0535
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.3196	0.4167	0.9589
Schistosoma mansoni	serine/threonine-protein kinase	0.2214	0.2242	0.2206
Trichomonas vaginalis	AGC family protein kinase	0.1095	0.0046	0.0086
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.6169	1	1
Trichomonas vaginalis	AGC family protein kinase	0.3286	0.4344	0.8033
Trichomonas vaginalis	AGC family protein kinase	0.3286	0.4344	0.8033

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.47 uM	Cytotoxicity against human KB cells after 72 hrs by SRB assay	ChEMBL.	22304236

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22304236

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: CHEMBL2022754

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 1631965