TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 422.345 | Formula: C22H25Cl2NO3
H donors: 1 H acceptors: 2 LogP: 4.83 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCO/C(=C/1\C(=NC2=C(C1c1ccc(cc1Cl)Cl)C(=O)CC(C2)(C)C)CC)/O
InChi: 1S/C22H25Cl2NO3/c1-5-15-20(21(27)28-6-2)18(13-8-7-12(23)9-14(13)24)19-16(25-15)10-22(3,4)11-17(19)26/h7-9,18,27H,5-6,10-11H2,1-4H3/b21-20+
InChiKey: OHJATWLSEZCVHN-QZQOTICOSA-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	Cathepsin L-like precursor	0.0036693	0.0468227	0.0769145
Loa Loa (eye worm)	fibroinase	0.00548141	0.147157	0.17855
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00548141	0.147157	1
Onchocerca volvulus	Cathepsin L homolog	0.00548141	0.147157	1
Brugia malayi	Carboxylesterase family protein	0.0138184	0.608764	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.00548141	0.147157	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00548141	0.147157	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0208844	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.00548141	0.147157	0.241731
Onchocerca volvulus		0.00548141	0.147157	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0208844	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00548141	0.147157	1
Onchocerca volvulus		0.00548141	0.147157	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.00548141	0.147157	0.17855
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00548141	0.147157	1
Echinococcus granulosus	carboxylesterase 5A	0.0138184	0.608764	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0208844	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0208844	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.00548141	0.147157	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0208844	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00548141	0.147157	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00548141	0.147157	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0208844	1	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0138184	0.608764	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00548141	0.147157	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00548141	0.147157	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00548141	0.147157	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0208844	1	1
Echinococcus granulosus	cathepsin l1	0.00548141	0.147157	0.241731
Onchocerca volvulus	Cathepsin L homolog	0.00548141	0.147157	1
Trypanosoma cruzi	cysteine peptidase, putative	0.00548141	0.147157	0.147157
Plasmodium vivax	vivapain-2	0.00548141	0.147157	1
Onchocerca volvulus	Cathepsin F homolog	0.00548141	0.147157	1
Brugia malayi	Carboxylesterase family protein	0.0138184	0.608764	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.00548141	0.147157	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00548141	0.147157	1
Plasmodium vivax	vivapain-2	0.00548141	0.147157	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00548141	0.147157	1
Echinococcus multilocularis	cysteine protease	0.00548141	0.147157	0.241731
Onchocerca volvulus		0.00548141	0.147157	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0208844	1	1
Onchocerca volvulus		0.00548141	0.147157	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0190723	0.899666	0.899666
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036693	0.0468227	0.318182
Trypanosoma cruzi	cysteine peptidase, putative	0.0208844	1	1
Echinococcus granulosus	acetylcholinesterase	0.0138184	0.608764	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.00548141	0.147157	0.241731
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.00548141	0.147157	0.241731
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0036693	0.0468227	0.0769145
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00548141	0.147157	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.00548141	0.147157	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0164145	0.752508	0.752508
Brugia malayi	Cathepsin L-like precursor	0.00548141	0.147157	0.241731
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00548141	0.147157	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00548141	0.147157	1
Brugia malayi	Cathepsin L-like precursor	0.00548141	0.147157	0.241731
Loa Loa (eye worm)	hypothetical protein	0.00548141	0.147157	0.17855
Brugia malayi	Cathepsin L-like precursor	0.00548141	0.147157	0.241731
Brugia malayi	Papain family cysteine protease containing protein	0.00548141	0.147157	0.241731
Trypanosoma cruzi	cruzipain precursor, putative	0.0208844	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0208844	1	1
Loa Loa (eye worm)	hypothetical protein	0.0138184	0.608764	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.00548141	0.147157	0.241731
Loa Loa (eye worm)	carboxylesterase	0.0138184	0.608764	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00548141	0.147157	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.00548141	0.147157	0.241731
Schistosoma mansoni	cathepsin F (C01 family)	0.00548141	0.147157	0.241731
Brugia malayi	Cathepsin L-like precursor	0.00548141	0.147157	0.241731
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00548141	0.147157	1
Entamoeba histolytica	cysteine proteinase, putative	0.00548141	0.147157	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00548141	0.147157	1
Loa Loa (eye worm)	hypothetical protein	0.0138184	0.608764	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0208844	1	1
Brugia malayi	Cathepsin L-like precursor	0.00548141	0.147157	0.241731
Entamoeba histolytica	cysteine protease, putative	0.00548141	0.147157	1
Brugia malayi	Cathepsin L-like precursor	0.00548141	0.147157	0.241731
Onchocerca volvulus		0.00548141	0.147157	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.00548141	0.147157	0.17855
Leishmania major	cathepsin L-like protease	0.0208844	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0208844	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00548141	0.147157	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00548141	0.147157	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0036693	0.0468227	0.0769145
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00548141	0.147157	1
Echinococcus multilocularis	acetylcholinesterase	0.0138184	0.608764	1
Leishmania major	cathepsin L-like protease	0.0208844	1	1
Brugia malayi	Cathepsin L-like precursor	0.0036693	0.0468227	0.0769145
Echinococcus granulosus	cathepsin L cysteine proteinase	0.00548141	0.147157	0.241731
Echinococcus multilocularis	carboxylesterase 5A	0.0138184	0.608764	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.00548141	0.147157	1
Echinococcus granulosus	acetylcholinesterase	0.0138184	0.608764	1
Echinococcus granulosus	cathepsin l1	0.0036693	0.0468227	0.0769145
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00548141	0.147157	1
Onchocerca volvulus		0.00548141	0.147157	1
Brugia malayi	cathepsin L-like precursor	0.0036693	0.0468227	0.0769145
Entamoeba histolytica	cysteine proteinase, putative	0.0036693	0.0468227	0.318182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0208844	1	1
Echinococcus multilocularis	acetylcholinesterase	0.0138184	0.608764	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.00548141	0.147157	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0036693	0.0468227	0.318182
Echinococcus multilocularis	cysteine protease	0.00548141	0.147157	0.241731
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00548141	0.147157	1
Schistosoma mansoni	cathepsin F (C01 family)	0.00548141	0.147157	0.241731
Onchocerca volvulus		0.00548141	0.147157	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0138184	0.608764	1
Leishmania major	cathepsin L-like protease	0.0208844	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0208844	1	1
Toxoplasma gondii	cathepsin CPL	0.00548141	0.147157	0.5
Loa Loa (eye worm)	cysteine protease	0.00548141	0.147157	0.17855
Loa Loa (eye worm)	ctsf protein	0.00548141	0.147157	0.17855
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.00548141	0.147157	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	1.2155 uM	ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye	ChEMBL.	20485428
EC50 (functional)	1.3307 uM	ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye	ChEMBL.	20485428

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	20485428

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: CHEMBL590453

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 1087859