TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 570.009 | Formula: C30H30ClF6NO
H donors: 2 H acceptors: 1 LogP: 9 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: CCCCNCC(c1cc(/C=C/c2ccc(cc2)C(F)(F)F)cc(c1)/C=C/c1ccc(cc1)C(F)(F)F)O.Cl
InChi: 1S/C30H29F6NO.ClH/c1-2-3-16-37-20-28(38)25-18-23(6-4-21-8-12-26(13-9-21)29(31,32)33)17-24(19-25)7-5-22-10-14-27(15-11-22)30(34,35)36;/h4-15,17-19,28,37-38H,2-3,16,20H2,1H3;1H/b6-4+,7-5+;
InChiKey: DGWLPXNPJDWBOA-GWDFKRKCSA-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
Loa Loa (eye worm)	ctsf protein	0.0199	0.3901	0.3037
Plasmodium vivax	vivapain-2	0.0199	0.3901	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0199	0.3901	0.3901
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0199	0.3901	1
Onchocerca volvulus		0.0199	0.3901	1
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0251	0.6099	0.6099
Onchocerca volvulus		0.0199	0.3901	1
Brugia malayi	Cathepsin L-like precursor	0.0199	0.3901	0.3901
Leishmania major	cathepsin L-like protease	0.0199	0.3901	1
Onchocerca volvulus	Cathepsin F homolog	0.0199	0.3901	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0199	0.3901	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0199	0.3901	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0199	0.3901	1
Brugia malayi	Cathepsin L-like precursor	0.0199	0.3901	0.3901
Brugia malayi	Cathepsin L-like precursor	0.0199	0.3901	0.3901
Echinococcus granulosus	cathepsin b	0.0343	1	1
Giardia lamblia	Cathepsin B precursor	0.0137	0.1255	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0199	0.3901	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0199	0.3901	1
Loa Loa (eye worm)	hypothetical protein	0.0199	0.3901	0.3037
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0199	0.3901	1
Echinococcus multilocularis	cathepsin b	0.0343	1	1
Echinococcus granulosus	cathepsin b	0.0343	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0199	0.3901	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0343	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0199	0.3901	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0199	0.3901	0.3901
Loa Loa (eye worm)	hypothetical protein	0.0343	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0137	0.1255	0.3218
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0199	0.3901	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0136	0.1241	0.1241
Trypanosoma cruzi	cruzipain precursor, putative	0.0199	0.3901	0.3901
Schistosoma mansoni	fatty-acid amide hydrolase	0.0251	0.6099	0.6099
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0137	0.1255	0.3218
Echinococcus multilocularis	cysteine protease	0.0199	0.3901	0.3901
Echinococcus multilocularis	cathepsin L cysteine protease	0.0199	0.3901	0.3901
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0199	0.3901	0.3037
Brugia malayi	Cathepsin L-like precursor	0.0136	0.1241	0.1241
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0251	0.6099	0.6099
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0199	0.3901	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0199	0.3901	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0199	0.3901	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0343	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0199	0.3901	0.3037
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0199	0.3901	0.3901
Onchocerca volvulus	Cathepsin L homolog	0.0199	0.3901	1
Leishmania major	cathepsin L-like protease	0.0199	0.3901	1
Leishmania major	cathepsin L-like protease	0.0199	0.3901	1
Brugia malayi	Papain family cysteine protease containing protein	0.0199	0.3901	0.3901
Onchocerca volvulus		0.0199	0.3901	1
Onchocerca volvulus		0.0199	0.3901	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0137	0.1255	0.1255
Schistosoma mansoni	amidase	0.0251	0.6099	0.6099
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0199	0.3901	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0199	0.3901	1
Leishmania major	cathepsin L-like protease	0.0199	0.3901	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0199	0.3901	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0199	0.3901	0.3901
Loa Loa (eye worm)	hypothetical protein	0.0251	0.6099	0.5546
Plasmodium vivax	vivapain-2	0.0199	0.3901	1
Brugia malayi	Cathepsin L-like precursor	0.0199	0.3901	0.3901
Leishmania major	cathepsin L-like protease	0.0199	0.3901	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0137	0.1255	0.1255
Onchocerca volvulus	Cathepsin L homolog	0.0199	0.3901	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0199	0.3901	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0136	0.1241	0.3182
Loa Loa (eye worm)	cysteine protease	0.0199	0.3901	0.3037
Trypanosoma cruzi	cysteine peptidase, putative	0.0199	0.3901	0.3901
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0136	0.1241	0.3182
Entamoeba histolytica	cysteine proteinase, putative	0.0199	0.3901	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0199	0.3901	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0199	0.3901	1
Leishmania major	cathepsin L-like protease	0.0199	0.3901	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0199	0.3901	0.3901
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0199	0.3901	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0199	0.3901	1
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0251	0.6099	0.6099
Schistosoma mansoni	cathepsin F (C01 family)	0.0136	0.1241	0.1241
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0343	1	1
Leishmania major	cathepsin L-like protease	0.0199	0.3901	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0199	0.3901	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0343	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0199	0.3901	1
Echinococcus multilocularis	cathepsin b	0.0343	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0343	1	1
Giardia lamblia	Cathepsin B precursor	0.0137	0.1255	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0199	0.3901	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0199	0.3901	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0199	0.3901	1
Onchocerca volvulus		0.0199	0.3901	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0199	0.3901	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0199	0.3901	1
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0251	0.6099	0.6099
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0199	0.3901	0.3901
Loa Loa (eye worm)	cathepsin B	0.0137	0.1255	0.0016
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0199	0.3901	1
Brugia malayi	Cathepsin L-like precursor	0.0199	0.3901	0.3901
Brugia malayi	amidase	0.0251	0.6099	0.6099
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0199	0.3901	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0199	0.3901	1
Leishmania major	cathepsin L-like protease	0.0199	0.3901	1
Toxoplasma gondii	cathepsin CPL	0.0199	0.3901	1
Entamoeba histolytica	cysteine protease, putative	0.0199	0.3901	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0199	0.3901	1
Giardia lamblia	Cathepsin B precursor	0.0137	0.1255	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0199	0.3901	0.3901
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0199	0.3901	1
Brugia malayi	Cathepsin L-like precursor	0.0136	0.1241	0.1241
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0199	0.3901	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0199	0.3901	1
Entamoeba histolytica	cysteine proteinase, putative	0.0136	0.1241	0.3182
Leishmania major	cysteine peptidase A (CPA)	0.0199	0.3901	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0199	0.3901	0.3901
Schistosoma mansoni	cathepsin F (C01 family)	0.0199	0.3901	0.3901
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0199	0.3901	1
Brugia malayi	cathepsin L-like precursor	0.0136	0.1241	0.1241
Echinococcus granulosus	cathepsin l1	0.0136	0.1241	0.1241
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0199	0.3901	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0199	0.3901	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0136	0.1241	0.1241
Loa Loa (eye worm)	fibroinase	0.0199	0.3901	0.3037
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0199	0.3901	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0199	0.3901	1
Onchocerca volvulus		0.0199	0.3901	1
Brugia malayi	Cathepsin L-like precursor	0.0199	0.3901	0.3901
Onchocerca volvulus		0.0199	0.3901	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0199	0.3901	0.3901
Echinococcus multilocularis	cysteine protease	0.0199	0.3901	0.3901
Echinococcus granulosus	cathepsin l1	0.0199	0.3901	0.3901

Activities

Activity type	Activity value	Assay description	Source	Reference
Delta MST (functional)	day	Compound was evaluated for the antimalarial activity against plasmodium berghei in mice at the dose 80 (mg/kg) administered sc; IA is defined as inactive.	ChEMBL.	7005445
Delta MST (functional)	day	Compound was evaluated for the antimalarial activity against plasmodium berghei in mice at the dose 40 (mg/kg) administered sc; ND is defined as no-data.	ChEMBL.	7005445
Delta MST (functional)	day	Compound was evaluated for the antimalarial activity against plasmodium berghei in mice at the dose 20 (mg/kg) administered sc; ND is defined as no-data.	ChEMBL.	7005445
No. of cures (functional)		Compound was evaluated for the antimalarial activity against plasmodium berghei in mice at the dose 320 (mg/kg) administered sc; ND is defined as no-data.	ChEMBL.	7005445
No. of cures (functional)		Compound was evaluated for the antimalarial activity against plasmodium berghei in mice at the dose 160 (mg/kg) administered sc; ND is defined as no-data.	ChEMBL.	7005445
No. of cures (functional)		Compound was evaluated for the antimalarial activity against plasmodium berghei in mice at the dose 640 (mg/kg) administered sc; ND is defined as no-data.	ChEMBL.	7005445

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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: CHEMBL1743689

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 1522182