TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 593.606 | Formula: C33H34Cl2N2O2S
H donors: 1 H acceptors: 2 LogP: 7.21 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: Clc1cc(ccc1Cl)[C@H](CNC(=O)c1cccc2c1cccc2)CCN1CCC(CC1)c1ccccc1S(=O)C
InChi: 1S/C33H34Cl2N2O2S/c1-40(39)32-12-5-4-10-28(32)24-15-18-37(19-16-24)20-17-26(25-13-14-30(34)31(35)21-25)22-36-33(38)29-11-6-8-23-7-2-3-9-27(23)29/h2-14,21,24,26H,15-20,22H2,1H3,(H,36,38)/t26-,40?/m1/s1
InChiKey: JXLXDWPHCXPTJT-AYZGCVNQSA-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)	hypothetical protein	0.0375	0.5551	0.5551
Brugia malayi	Cathepsin L-like precursor	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0556	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0556	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0291	0.3474	0.3474
Onchocerca volvulus		0.0556	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0556	1	1
Echinococcus multilocularis	cysteine protease	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0556	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0291	0.3474	0.3474
Leishmania major	cathepsin L-like protease	0.0556	1	1
Echinococcus multilocularis	cathepsin L	0.0291	0.3474	0.3474
Schistosoma mansoni	cathepsin F (C01 family)	0.0556	1	1
Loa Loa (eye worm)	hypothetical protein	0.0181	0.0756	0.0756
Onchocerca volvulus		0.0556	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0206	0.1375	0.1375
Plasmodium vivax	vivapain-2	0.0556	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0556	1	1
Loa Loa (eye worm)	ctsf protein	0.0556	1	1
Echinococcus multilocularis	cathepsin b	0.0419	0.6622	0.6622
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0556	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0419	0.6622	0.6622
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0556	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0556	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0291	0.3474	0.2941
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0291	0.3474	0.2434
Brugia malayi	Cathepsin L-like precursor	0.0375	0.5551	0.5187
Giardia lamblia	Cathepsin B precursor	0.0206	0.1375	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0556	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0375	0.5551	0.4842
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0556	1	1
Giardia lamblia	Cathepsin B precursor	0.0206	0.1375	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0556	1	1
Giardia lamblia	Cathepsin B precursor	0.0206	0.1375	0.5
Loa Loa (eye worm)	cysteine protease	0.0556	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0375	0.5551	0.3182
Schistosoma mansoni	cathepsin s	0.0181	0.0756	0.0756
Loa Loa (eye worm)	hypothetical protein	0.0419	0.6622	0.6622
Loa Loa (eye worm)	fibroinase	0.0556	1	1
Brugia malayi	Cathepsin L-like precursor	0.0556	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0419	0.6622	0.6622
Entamoeba histolytica	cysteine proteinase, putative	0.0556	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0556	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0556	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0556	1	1
Echinococcus granulosus	cysteine protease	0.0291	0.3474	0.3474
Loa Loa (eye worm)	hypothetical protein	0.0375	0.5551	0.5551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0556	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0556	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0291	0.3474	0.2941
Echinococcus multilocularis	cysteine protease	0.0556	1	1
Plasmodium vivax	vivapain-3	0.0291	0.3474	0.2941
Trypanosoma cruzi	cysteine peptidase, putative	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0556	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0556	1	1
Loa Loa (eye worm)	hypothetical protein	0.0181	0.0756	0.0756
Trypanosoma cruzi	cysteine peptidase, putative	0.0556	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0556	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0419	0.6622	0.6622
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0291	0.3474	0.3474
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0556	1	1
Onchocerca volvulus		0.0556	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0556	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0556	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.0291	0.3474	0.2941
Entamoeba histolytica	cysteine protease, putative	0.0556	1	1
Onchocerca volvulus	Cathepsin L homolog	0.0556	1	1
Leishmania major	cathepsin L-like protease	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0556	1	1
Leishmania major	cathepsin L-like protease	0.0556	1	1
Leishmania major	cathepsin L-like protease	0.0556	1	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0419	0.6622	0.6622
Echinococcus multilocularis	cathepsin b	0.0419	0.6622	0.6622
Loa Loa (eye worm)	cathepsin B	0.0206	0.1375	0.1375
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0291	0.3474	0.2434
Entamoeba histolytica	cysteine proteinase, putative	0.0556	1	1
Toxoplasma gondii	cathepsin CPL	0.0556	1	1
Loa Loa (eye worm)	hypothetical protein	0.0181	0.0756	0.0756
Loa Loa (eye worm)	hypothetical protein	0.0375	0.5551	0.5551
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0556	1	1
Brugia malayi	Cathepsin L-like precursor	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0556	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0375	0.5551	0.5187
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0556	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0556	1	1
Leishmania major	cathepsin L-like protease	0.0556	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0181	0.0756	0.0756
Onchocerca volvulus		0.0556	1	1
Brugia malayi	Cathepsin L-like precursor	0.0375	0.5551	0.5187
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0206	0.1375	0.0669
Trypanosoma cruzi	cysteine peptidase, putative	0.0556	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0291	0.3474	0.2941
Plasmodium vivax	vivapain-2	0.0556	1	1
Brugia malayi	Cathepsin L-like precursor	0.0556	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0291	0.3474	0.2941
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0556	1	1
Brugia malayi	Cathepsin L-like precursor	0.0556	1	1
Onchocerca volvulus		0.0556	1	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0419	0.6622	0.6346
Onchocerca volvulus	Cathepsin F homolog	0.0556	1	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0291	0.3474	0.3474
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0556	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0291	0.3474	0.2941
Echinococcus granulosus	cathepsin L	0.0291	0.3474	0.3474
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0556	1	1
Plasmodium vivax	unspecified product	0.0291	0.3474	0.2941
Echinococcus granulosus	cathepsin b	0.0419	0.6622	0.6622
Brugia malayi	cathepsin B-like cysteine proteinase	0.0419	0.6622	0.6346
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0556	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0556	1	1
Onchocerca volvulus		0.0556	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0291	0.3474	0.2434
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0375	0.5551	0.5187
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0556	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0291	0.3474	0.2941
Loa Loa (eye worm)	hypothetical protein	0.0556	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0556	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0375	0.5551	0.5551
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0556	1	1
Leishmania major	cathepsin L-like protease	0.0556	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0556	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0556	1	1
Plasmodium vivax	vivapain-1	0.0291	0.3474	0.2941
Onchocerca volvulus		0.0556	1	1
Leishmania major	cathepsin L-like protease	0.0556	1	1
Echinococcus granulosus	cathepsin l1	0.0375	0.5551	0.5551
Echinococcus granulosus	cathepsin b	0.0419	0.6622	0.6622
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0556	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0375	0.5551	0.4842
Leishmania major	cathepsin L-like protease	0.0556	1	1
Brugia malayi	cathepsin L-like precursor	0.0375	0.5551	0.5187
Echinococcus granulosus	cathepsin l1	0.0556	1	1
Leishmania major	cysteine peptidase A (CPA)	0.0556	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0556	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0291	0.3474	0.2434

Activities

Activity type	Activity value	Assay description	Source	Reference
pKB (binding)	= 7.89	Binding constant towards tachykinin receptor 1 using ASMSP as agonist on rabbit pulmonary artery tissues.	ChEMBL.	11591520
pKB (binding)	= 8.18	Binding constant towards Tachykinin receptor 2 using BANK as agonist on rabbit pulmonary artery tissues.	ChEMBL.	11591520

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: 252468

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 154122