TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 461.02 | Formula: C23H29ClN4O2S
H donors: 0 H acceptors: 2 LogP: 3.63 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CN1CC[C@H](C1)N(C(=O)N1CC[C@@H](C1)N(C(=O)c1ccc(s1)c1ccccc1Cl)C)C
InChi: 1S/C23H29ClN4O2S/c1-25-12-10-16(14-25)27(3)23(30)28-13-11-17(15-28)26(2)22(29)21-9-8-20(31-21)18-6-4-5-7-19(18)24/h4-9,16-17H,10-15H2,1-3H3/t16-,17+/m1/s1
InChiKey: MHTQBXQOUGXETQ-SJORKVTESA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	melanin-concentrating hormone receptor 1	Starlite/ChEMBL	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0382	0.68	0.68
Brugia malayi	calpain family protein 1	0.0382	0.68	0.68
Onchocerca volvulus		0.0238	0.406	1
Brugia malayi	calpain 5	0.0043	0.0361	0.0361
Echinococcus multilocularis	hypothetical protein	0.0144	0.2277	0.2277
Trypanosoma cruzi	cytoskeleton-associated protein CAP5.5, putative	0.0043	0.0361	0.0361
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0043	0.0361	0.1209
Loa Loa (eye worm)	hypothetical protein	0.0338	0.5976	0.5976
Trichomonas vaginalis	calpain, putative	0.0043	0.0361	0.1209
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0144	0.2277	0.2277
Loa Loa (eye worm)	calpain family protein 1	0.0382	0.68	0.68
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0043	0.0361	0.0361
Schistosoma mansoni	calpain (C02 family)	0.0144	0.2277	0.2277
Trypanosoma brucei	antigen, putative	0.0144	0.2277	0.7615
Schistosoma mansoni	calpain-7 (C02 family)	0.0144	0.2277	0.2277
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0144	0.2277	0.2277
Entamoeba histolytica	calpain family cysteine protease, putative	0.0043	0.0361	0.2487
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Leishmania major	cytoskeleton-associated protein CAP5.5, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Echinococcus multilocularis	cathepsin b	0.055	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0181	0.299	0.299
Leishmania major	calpain, putative,cysteine peptidase, Clan CA, family C2, putative	0.0144	0.2277	0.7615
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0043	0.0361	0.1209
Trypanosoma brucei	calpain-like protein, putative	0.0144	0.2277	0.7615
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0406	0.7253	0.7253
Trypanosoma brucei	Calpain-like protein CALP1.3	0.0043	0.0361	0.1209
Plasmodium vivax	calpain, putative	0.0144	0.2277	1
Schistosoma mansoni	calpain-2 (C02 family)	0.0043	0.0361	0.0361
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0144	0.2277	0.2277
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Trypanosoma cruzi	cytoskeleton-associated protein CAP5.5, putative	0.0043	0.0361	0.0361
Loa Loa (eye worm)	calpain	0.0144	0.2277	0.2277
Trypanosoma cruzi	kinesin, putative	0.0101	0.1454	0.1454
Giardia lamblia	Cathepsin B precursor	0.0181	0.299	1
Echinococcus granulosus	cathepsin b	0.055	1	1
Echinococcus granulosus	calpain 7 C02 family	0.0144	0.2277	0.2277
Trypanosoma brucei	calpain, putative	0.0043	0.0361	0.1209
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.055	1	1
Schistosoma mansoni	calpain-7 (C02 family)	0.0144	0.2277	0.2277
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0043	0.0361	0.0361
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0181	0.299	1
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0043	0.0361	0.1209
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Trypanosoma brucei	calpain-like protein, putative	0.0144	0.2277	0.7615
Loa Loa (eye worm)	cathepsin B	0.0181	0.299	0.299
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.0361
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.055	1	1
Loa Loa (eye worm)	hypothetical protein	0.0238	0.406	0.406
Trichomonas vaginalis	hypothetical protein	0.0043	0.0361	0.1209
Trypanosoma brucei	cytoskeleton-associated protein CAP5.5, putative	0.0043	0.0361	0.1209
Echinococcus multilocularis	cathepsin b	0.055	1	1
Loa Loa (eye worm)	calpain 5	0.0101	0.1454	0.1454
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0144	0.2277	0.7615
Entamoeba histolytica	protein kinase, putative	0.0101	0.1454	1
Trypanosoma brucei	kinesin, putative	0.0101	0.1454	0.4861
Toxoplasma gondii	calpain family cysteine protease domain-containing protein	0.0043	0.0361	0.1209
Schistosoma mansoni	hypothetical protein	0.0043	0.0361	0.0361
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.0361
Loa Loa (eye worm)	calpain family protein 1	0.0281	0.4884	0.4884
Trypanosoma brucei	glucosamine 6-phosphate n-acetyltransferase	0.0043	0.0361	0.1209
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0406	0.7253	0.7253
Trypanosoma brucei	hypothetical protein	0.0043	0.0361	0.1209
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0144	0.2277	0.2277
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0406	0.7253	0.7253
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Giardia lamblia	Cathepsin B precursor	0.0181	0.299	1
Leishmania major	kinesin, putative	0.0101	0.1454	0.4861
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0406	0.7253	0.7253
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0043	0.0361	0.0361
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Loa Loa (eye worm)	calpain D	0.0043	0.0361	0.0361
Echinococcus multilocularis	calpain 5	0.0144	0.2277	0.2277
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0043	0.0361	0.0361
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0043	0.0361	0.1209
Echinococcus granulosus	calpain 5	0.0144	0.2277	0.2277
Trypanosoma brucei	Calpain-like protein 1.1	0.0043	0.0361	0.1209
Brugia malayi	calpain D	0.0043	0.0361	0.0361
Loa Loa (eye worm)	hypothetical protein	0.0382	0.68	0.68
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Trichomonas vaginalis	calpain, putative	0.0043	0.0361	0.1209
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0144	0.2277	0.2277
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Toxoplasma gondii	hypothetical protein	0.0043	0.0361	0.1209
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0043	0.0361	0.0361
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0144	0.2277	0.2277
Trypanosoma cruzi	kinesin, putative	0.0101	0.1454	0.1454
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0144	0.2277	0.2277
Leishmania major	hypothetical protein, unknown function	0.0043	0.0361	0.1209
Trichomonas vaginalis	calpain, putative	0.0043	0.0361	0.1209
Trypanosoma brucei	calpain, putative	0.0043	0.0361	0.1209
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0144	0.2277	0.7615
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0361	0.0361
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.0361
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0181	0.299	0.299
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0144	0.2277	0.2277
Leishmania major	hypothetical protein, conserved	0.0043	0.0361	0.1209
Trypanosoma cruzi	conserved protein	0.0043	0.0361	0.0361
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0181	0.299	1
Plasmodium falciparum	calpain	0.0043	0.0361	0.5
Loa Loa (eye worm)	hypothetical protein	0.055	1	1
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.0361
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Trypanosoma brucei	cysteine peptidase, Clan CA, family C2, putative	0.0144	0.2277	0.7615
Leishmania major	calpain family cysteine protease-like protein	0.0043	0.0361	0.1209
Toxoplasma gondii	cathepsin B	0.0181	0.299	1
Echinococcus granulosus	calpain	0.0144	0.2277	0.2277
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0144	0.2277	0.2277
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0043	0.0361	0.0361
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.0361	0.1209
Echinococcus multilocularis	calpain A	0.0406	0.7262	0.7262
Trypanosoma brucei	cysteine peptidase, putative	0.0043	0.0361	0.1209
Trypanosoma cruzi	cytoskeleton-associated protein CAP5.5, putative	0.0043	0.0361	0.0361
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.055	1	1
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.0361
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0144	0.2277	0.2277
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0043	0.0361	0.0361
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.0361
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.055	1	1
Leishmania major	calpain protease-like protein	0.0043	0.0361	0.1209
Trypanosoma brucei	calpain-like cysteine peptidase, putative	0.0144	0.2277	0.7615
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0043	0.0361	0.1209
Brugia malayi	calpain family protein 1	0.0382	0.68	0.68
Entamoeba histolytica	calpain large subunit domain III containing protein	0.0101	0.1454	1
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.0361
Brugia malayi	calpain 5	0.0101	0.1454	0.1454
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0043	0.0361	0.1209
Echinococcus multilocularis	calpain 7 (C02 family)	0.0144	0.2277	0.2277
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Giardia lamblia	Cathepsin B precursor	0.0181	0.299	1
Leishmania major	calpain-like protein, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Trypanosoma brucei	Calpain-like protein 1.2	0.0043	0.0361	0.1209
Loa Loa (eye worm)	hypothetical protein	0.0281	0.4884	0.4884
Trypanosoma brucei	calpain-like protein, putative	0.0144	0.2277	0.7615
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.0361
Trypanosoma brucei	calpain-like protein, putative	0.0144	0.2277	0.7615
Echinococcus granulosus	calpain A	0.0144	0.2277	0.2277
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0181	0.299	1
Echinococcus multilocularis	calpain family protein 1, d	0.0281	0.4884	0.4884
Schistosoma mansoni	calpain C (C02 family)	0.0144	0.2277	0.2277
Trypanosoma brucei	Calpain-like protein 2	0.0043	0.0361	0.1209
Echinococcus granulosus	calpain A	0.0406	0.7262	0.7262
Leishmania major	calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative	0.0043	0.0361	0.1209
Brugia malayi	calpain 7	0.0144	0.2277	0.2277
Schistosoma mansoni	Mername-AA248 (C02 family)	0.0144	0.2277	0.2277
Trichomonas vaginalis	Clan CA, family C2, calpain-like cysteine peptidase	0.0043	0.0361	0.1209
Echinococcus multilocularis	calpain	0.0144	0.2277	0.2277
Echinococcus granulosus	cathepsin b	0.055	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.055	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 10 nM	Binding affinity towards the human MCH-R1 receptor by displacing [125I]-Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements	ChEMBL.	15950467
Ki (binding)	= 10 nM	Binding affinity towards the human MCH-R1 receptor by displacing [125I]-Tyr13]-MCH radioligand in HEK293 cells, Data is average of 3 or more independent measurements	ChEMBL.	15950467

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

No external resources registered for this compound

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 329925