TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 550.016 | Formula: C27H31ClF3N5O2
H donors: 2 H acceptors: 2 LogP: 5.52 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc2c(c1)nccc2NCCCN1CCN(CC1)CCCNC(=O)c1cccc(c1)OC(F)(F)F
InChi: 1S/C27H31ClF3N5O2/c28-21-6-7-23-24(8-11-33-25(23)19-21)32-9-2-12-35-14-16-36(17-15-35)13-3-10-34-26(37)20-4-1-5-22(18-20)38-27(29,30)31/h1,4-8,11,18-19H,2-3,9-10,12-17H2,(H,32,33)(H,34,37)
InChiKey: HRIRMMAVRJBHLX-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	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135944	0.855025	1
Loa Loa (eye worm)	cysteine protease	0.0135944	0.855025	0.844469
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135944	0.855025	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0135944	0.855025	0.855025
Echinococcus multilocularis	cathepsin b	0.0146722	1	1
Plasmodium vivax	vivapain-2	0.0135944	0.855025	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135944	0.855025	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0135944	0.855025	1
Loa Loa (eye worm)	ctsf protein	0.0135944	0.855025	0.844469
Echinococcus multilocularis	cathepsin b	0.0146722	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135944	0.855025	1
Echinococcus granulosus	cathepsin b	0.0146722	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.00926015	0.272053	0.272053
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135944	0.855025	1
Leishmania major	cathepsin L-like protease	0.0135944	0.855025	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0146722	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135944	0.855025	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0135944	0.855025	0.844469
Entamoeba histolytica	cysteine proteinase, putative	0.0135944	0.855025	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135944	0.855025	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135944	0.855025	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135944	0.855025	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135944	0.855025	1
Brugia malayi	Cathepsin L-like precursor	0.0135944	0.855025	0.855025
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135944	0.855025	1
Plasmodium vivax	vivapain-2	0.0135944	0.855025	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0135944	0.855025	0.855025
Leishmania major	cathepsin L-like protease	0.0135944	0.855025	1
Brugia malayi	cathepsin L-like precursor	0.00926015	0.272053	0.272053
Schistosoma mansoni	cathepsin F (C01 family)	0.0135944	0.855025	0.855025
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.00774209	0.0678683	0.0793758
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135944	0.855025	1
Echinococcus multilocularis	cysteine protease	0.0135944	0.855025	0.855025
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.00926015	0.272053	0.272053
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0135944	0.855025	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135944	0.855025	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135944	0.855025	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0135944	0.855025	0.855025
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135944	0.855025	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135944	0.855025	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135944	0.855025	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135944	0.855025	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.00926015	0.272053	0.272053
Echinococcus multilocularis	cathepsin L cysteine protease	0.0135944	0.855025	0.855025
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135944	0.855025	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0146722	1	1
Onchocerca volvulus		0.0135944	0.855025	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135944	0.855025	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135944	0.855025	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0135944	0.855025	0.855025
Leishmania major	cathepsin L-like protease	0.0135944	0.855025	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0146722	1	1
Echinococcus granulosus	cathepsin b	0.0146722	1	1
Leishmania major	cathepsin L-like protease	0.0135944	0.855025	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0135944	0.855025	0.855025
Brugia malayi	Papain family cysteine protease containing protein	0.0135944	0.855025	0.855025
Trypanosoma cruzi	cysteine peptidase, putative	0.0135944	0.855025	0.855025
Loa Loa (eye worm)	hypothetical protein	0.0135944	0.855025	0.844469
Onchocerca volvulus		0.0135944	0.855025	1
Onchocerca volvulus		0.0135944	0.855025	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135944	0.855025	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0135944	0.855025	1
Onchocerca volvulus	Cathepsin L homolog	0.0135944	0.855025	1
Entamoeba histolytica	cysteine proteinase, putative	0.00926015	0.272053	0.318182
Entamoeba histolytica	cysteine protease, putative	0.0135944	0.855025	1
Giardia lamblia	Cathepsin B precursor	0.00774209	0.0678683	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135944	0.855025	1
Echinococcus multilocularis	cysteine protease	0.0135944	0.855025	0.855025
Toxoplasma gondii	cathepsin CPL	0.0135944	0.855025	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0146722	1	1
Loa Loa (eye worm)	hypothetical protein	0.0146722	1	1
Onchocerca volvulus	Cathepsin F homolog	0.0135944	0.855025	1
Brugia malayi	Cathepsin L-like precursor	0.00926015	0.272053	0.272053
Onchocerca volvulus	Cathepsin L homolog	0.0135944	0.855025	1
Leishmania major	cathepsin L-like protease	0.0135944	0.855025	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135944	0.855025	1
Brugia malayi	Cathepsin L-like precursor	0.0135944	0.855025	0.855025
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135944	0.855025	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0135944	0.855025	0.855025
Leishmania major	cathepsin L-like protease	0.0135944	0.855025	1
Onchocerca volvulus		0.0135944	0.855025	1
Brugia malayi	Cathepsin L-like precursor	0.0135944	0.855025	0.855025
Echinococcus granulosus	cathepsin l1	0.0135944	0.855025	0.855025
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135944	0.855025	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0135944	0.855025	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0135944	0.855025	0.855025
Trypanosoma cruzi	cysteine peptidase, putative	0.0135944	0.855025	0.855025
Leishmania major	cysteine peptidase A (CPA)	0.0135944	0.855025	1
Loa Loa (eye worm)	hypothetical protein	0.00926015	0.272053	0.219052
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135944	0.855025	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.00774209	0.0678683	0.0793758
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135944	0.855025	1
Brugia malayi	Cathepsin L-like precursor	0.0135944	0.855025	0.855025
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0146722	1	1
Loa Loa (eye worm)	hypothetical protein	0.00926015	0.272053	0.219052
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135944	0.855025	1
Leishmania major	cathepsin L-like protease	0.0135944	0.855025	1
Loa Loa (eye worm)	hypothetical protein	0.00926015	0.272053	0.219052
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0135944	0.855025	1
Brugia malayi	Cathepsin L-like precursor	0.0135944	0.855025	0.855025
Entamoeba histolytica	cysteine proteinase, putative	0.0135944	0.855025	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135944	0.855025	1
Leishmania major	cathepsin L-like protease	0.0135944	0.855025	1
Onchocerca volvulus		0.0135944	0.855025	1
Giardia lamblia	Cathepsin B precursor	0.00774209	0.0678683	0.5
Giardia lamblia	Cathepsin B precursor	0.00774209	0.0678683	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00926015	0.272053	0.318182
Loa Loa (eye worm)	fibroinase	0.0135944	0.855025	0.844469
Onchocerca volvulus		0.0135944	0.855025	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0135944	0.855025	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0135944	0.855025	0.844469
Brugia malayi	Cathepsin L-like precursor	0.0135944	0.855025	0.855025
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135944	0.855025	1
Brugia malayi	cathepsin B-like cysteine proteinase	0.0146722	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00926015	0.272053	0.318182
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.00774209	0.0678683	0.0678683
Brugia malayi	Cathepsin L-like precursor	0.00926015	0.272053	0.272053
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0135944	0.855025	0.855025
Schistosoma mansoni	cathepsin F (C01 family)	0.0135944	0.855025	0.855025
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.00774209	0.0678683	0.0678683
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0135944	0.855025	1
Onchocerca volvulus		0.0135944	0.855025	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0135944	0.855025	1
Echinococcus granulosus	cathepsin l1	0.00926015	0.272053	0.272053

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.012 uM	Antiparasitic activity against chloroquine-sensitive Plasmodium falciparum NF54 in red blood cells by [3H]hypoxanthine incorporation assay	ChEMBL.	17280835
IC50 (functional)	= 0.012 uM	Antiparasitic activity against chloroquine-sensitive Plasmodium falciparum NF54 in red blood cells by [3H]hypoxanthine incorporation assay	ChEMBL.	17280835
IC50 (functional)	= 0.015 uM	Antiparasitic activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 in red blood cells by [3H]hypoxanthine incorporation assay	ChEMBL.	17280835
IC50 (functional)	= 0.015 uM	Antiparasitic activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 in red blood cells by [3H]hypoxanthine incorporation assay	ChEMBL.	17280835
IC50 (ADMET)	= 8.5 uM	Cytotoxicity against L6 cells	ChEMBL.	17280835
Ratio IC50 (functional)	= 0.8	Ratio of IC50 for Plasmodium falciparum NF54 to IC50 for Plasmodium falciparum K1	ChEMBL.	17280835
Ratio IC50 (functional)	= 0.8	Ratio of IC50 for Plasmodium falciparum NF54 to IC50 for Plasmodium falciparum K1	ChEMBL.	17280835

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	17280835

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: CHEMBL242933

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 436838