TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 624.128 | Formula: C32H31ClN5NaO3S
H donors: 0 H acceptors: 6 LogP: 7.49 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCC(C(=O)[O-])CSC(c1cccc(c1)OCc1ccc2c(n1)cc(cc2)Cl)CCc1ccccc1c1nnnn1C.[Na+]
InChi: 1S/C32H32ClN5O3S.Na/c1-3-21(32(39)40)20-42-30(16-13-22-7-4-5-10-28(22)31-35-36-37-38(31)2)24-8-6-9-27(17-24)41-19-26-15-12-23-11-14-25(33)18-29(23)34-26;/h4-12,14-15,17-18,21,30H,3,13,16,19-20H2,1-2H3,(H,39,40);/q;+1/p-1
InChiKey: FEJPDKBAXFOZNA-UHFFFAOYSA-M

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

Species	Target name	Source	Bibliographic reference
Cavia porcellus	Cysteinyl leukotriene receptor 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Onchocerca volvulus		Cysteinyl leukotriene receptor 1	340 aa	317 aa	25.2 %
Schistosoma mansoni	opsin-like receptor	Cysteinyl leukotriene receptor 1	340 aa	324 aa	23.8 %
Onchocerca volvulus		Cysteinyl leukotriene receptor 1	340 aa	298 aa	21.5 %
Onchocerca volvulus		Cysteinyl leukotriene receptor 1	340 aa	311 aa	19.3 %
Schistosoma mansoni	neuropeptide F-like receptor	Cysteinyl leukotriene receptor 1	340 aa	279 aa	21.1 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Cysteinyl leukotriene receptor 1	340 aa	309 aa	26.5 %
Loa Loa (eye worm)	neuropeptide F receptor	Cysteinyl leukotriene receptor 1	340 aa	309 aa	23.0 %
Onchocerca volvulus	Programmed cell death protein 5 homolog	Cysteinyl leukotriene receptor 1	340 aa	286 aa	23.8 %
Onchocerca volvulus		Cysteinyl leukotriene receptor 1	340 aa	317 aa	19.9 %
Echinococcus granulosus	neuropeptide receptor	Cysteinyl leukotriene receptor 1	340 aa	299 aa	24.1 %
Echinococcus granulosus	allatostatin A receptor	Cysteinyl leukotriene receptor 1	340 aa	330 aa	23.6 %
Echinococcus multilocularis	neuropeptide receptor	Cysteinyl leukotriene receptor 1	340 aa	300 aa	24.7 %
Brugia malayi	GnHR receptor homolog	Cysteinyl leukotriene receptor 1	340 aa	317 aa	19.2 %
Onchocerca volvulus		Cysteinyl leukotriene receptor 1	340 aa	303 aa	21.1 %
Echinococcus multilocularis	allatostatin A receptor	Cysteinyl leukotriene receptor 1	340 aa	318 aa	23.6 %
Schistosoma mansoni	neuropeptide receptor	Cysteinyl leukotriene receptor 1	340 aa	302 aa	23.8 %
Onchocerca volvulus		Cysteinyl leukotriene receptor 1	340 aa	280 aa	26.8 %
Onchocerca volvulus	E3 ubiquitin-protein ligase rpm-1 homolog	Cysteinyl leukotriene receptor 1	340 aa	313 aa	21.4 %
Echinococcus granulosus	tachykinin peptides receptor 99D	Cysteinyl leukotriene receptor 1	340 aa	309 aa	22.3 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Cysteinyl leukotriene receptor 1	340 aa	307 aa	25.1 %
Onchocerca volvulus		Cysteinyl leukotriene receptor 1	340 aa	304 aa	22.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0154	1	1
Brugia malayi	Cathepsin L-like precursor	0.0113	0.562	0.562
Echinococcus multilocularis	cathepsin b	0.0154	1	1
Echinococcus granulosus	cathepsin b	0.0154	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0154	1	1
Echinococcus multilocularis	cysteine protease	0.0113	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0113	0.562	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0113	0.562	1
Onchocerca volvulus		0.0113	0.562	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0113	0.562	0.562
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0077	0.1788	0.1788
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0113	0.562	1
Entamoeba histolytica	cysteine proteinase, putative	0.0077	0.1788	0.3182
Echinococcus multilocularis	cathepsin b	0.0154	1	1
Brugia malayi	Cathepsin L-like precursor	0.0113	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0113	0.562	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0064	0.0446	0.0446
Leishmania major	cysteine peptidase A (CPA)	0.0113	0.562	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0064	0.0446	0.0446
Entamoeba histolytica	cysteine protease, putative	0.0113	0.562	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0113	0.562	0.562
Onchocerca volvulus		0.0113	0.562	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0113	0.562	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0154	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0113	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0113	0.562	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0154	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0154	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0113	0.562	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0113	0.562	1
Loa Loa (eye worm)	fibroinase	0.0113	0.562	0.5415
Brugia malayi	cathepsin L-like precursor	0.0077	0.1788	0.1788
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0113	0.562	1
Plasmodium vivax	vivapain-2	0.0113	0.562	1
Loa Loa (eye worm)	hypothetical protein	0.0113	0.562	0.5415
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0113	0.562	1
Onchocerca volvulus		0.0113	0.562	1
Loa Loa (eye worm)	hypothetical protein	0.0154	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0077	0.1788	0.1788
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0113	0.562	1
Brugia malayi	Cathepsin L-like precursor	0.0113	0.562	0.562
Brugia malayi	Cathepsin L-like precursor	0.0077	0.1788	0.1788
Trypanosoma cruzi	cysteine peptidase, putative	0.0113	0.562	0.562
Echinococcus multilocularis	cysteine protease	0.0113	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.1788	0.3182
Leishmania major	cathepsin L-like protease	0.0113	0.562	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0113	0.562	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0113	0.562	1
Onchocerca volvulus		0.0113	0.562	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0113	0.562	1
Brugia malayi	Cathepsin L-like precursor	0.0113	0.562	0.562
Leishmania major	cathepsin L-like protease	0.0113	0.562	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0113	0.562	0.562
Giardia lamblia	Cathepsin B precursor	0.0064	0.0446	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0113	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0113	0.562	1
Leishmania major	cathepsin L-like protease	0.0113	0.562	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0113	0.562	0.562
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1788	0.1405
Leishmania major	cathepsin L-like protease	0.0113	0.562	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0113	0.562	1
Brugia malayi	Cathepsin L-like precursor	0.0113	0.562	0.562
Trypanosoma cruzi	cysteine peptidase, putative	0.0113	0.562	0.562
Onchocerca volvulus	Cathepsin F homolog	0.0113	0.562	1
Echinococcus granulosus	cathepsin l1	0.0113	0.562	0.562
Onchocerca volvulus	Cathepsin L homolog	0.0113	0.562	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0077	0.1788	0.1788
Loa Loa (eye worm)	cysteine protease	0.0113	0.562	0.5415
Onchocerca volvulus		0.0113	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0113	0.562	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0113	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0077	0.1788	0.3182
Schistosoma mansoni	cathepsin F (C01 family)	0.0113	0.562	0.562
Leishmania major	cathepsin L-like protease	0.0113	0.562	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0113	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0113	0.562	1
Giardia lamblia	Cathepsin B precursor	0.0064	0.0446	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0113	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0113	0.562	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0113	0.562	1
Brugia malayi	Cathepsin L-like precursor	0.0113	0.562	0.562
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0113	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0113	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0113	0.562	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0113	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0064	0.0446	0.0794
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0064	0.0446	0.0794
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0113	0.562	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0113	0.562	0.5415
Echinococcus multilocularis	cathepsin L cysteine protease	0.0113	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0113	0.562	1
Onchocerca volvulus		0.0113	0.562	1
Plasmodium vivax	vivapain-2	0.0113	0.562	1
Entamoeba histolytica	cysteine proteinase, putative	0.0113	0.562	1
Leishmania major	cathepsin L-like protease	0.0113	0.562	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0113	0.562	1
Echinococcus granulosus	cathepsin b	0.0154	1	1
Echinococcus granulosus	cathepsin l1	0.0077	0.1788	0.1788
Trypanosoma cruzi	cruzipain precursor, putative	0.0113	0.562	0.562
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0113	0.562	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0113	0.562	1
Loa Loa (eye worm)	ctsf protein	0.0113	0.562	0.5415
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0113	0.562	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0113	0.562	0.562
Brugia malayi	Cathepsin L-like precursor	0.0077	0.1788	0.1788
Onchocerca volvulus		0.0113	0.562	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0113	0.562	0.562
Leishmania major	cathepsin L-like protease	0.0113	0.562	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0113	0.562	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0113	0.562	1
Toxoplasma gondii	cathepsin CPL	0.0113	0.562	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1788	0.1405
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0113	0.562	1
Giardia lamblia	Cathepsin B precursor	0.0064	0.0446	0.5
Onchocerca volvulus	Cathepsin L homolog	0.0113	0.562	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0113	0.562	0.5415
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0113	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0113	0.562	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.1788	0.1405
Entamoeba histolytica	cysteine proteinase, putative	0.0113	0.562	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0113	0.562	1
Leishmania major	cathepsin L-like protease	0.0113	0.562	1
Brugia malayi	Papain family cysteine protease containing protein	0.0113	0.562	0.562

Activities

Activity type	Activity value	Assay description	Source	Reference
Clearance (ADMET)	= 18 ml min-1 kg-1	Plasma clearance of the compound was estimated from the AUC after 5 mg/kg intravenous dosing in rats	ChEMBL.	No reference
IC50 (binding)	= 0.4 nM	Inhibitory concentration against [3H]-Leukotriene D4 binding to guinea-pig lung membranes was determined	ChEMBL.	No reference
IC50 (binding)	= 0.4 nM	Inhibitory concentration against [3H]-Leukotriene D4 binding to guinea-pig lung membranes was determined	ChEMBL.	No reference

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: CHEMBL15232

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 14803