TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 486.046 | Formula: C27H36ClN3O3
H donors: 2 H acceptors: 1 LogP: 4.84 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CC(CN(C(=O)C(CNCc1cccc2c1NCC2)C)Cc1cc(Cl)c2c(c1)OCCCO2)C
InChi: 1S/C27H36ClN3O3/c1-18(2)16-31(17-20-12-23(28)26-24(13-20)33-10-5-11-34-26)27(32)19(3)14-29-15-22-7-4-6-21-8-9-30-25(21)22/h4,6-7,12-13,18-19,29-30H,5,8-11,14-17H2,1-3H3
InChiKey: DSAIKLJMMQAASJ-UHFFFAOYSA-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
Cricetulus griseus	Prokineticin receptor 1		No references
Cricetulus griseus	Prokineticin receptor 2	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
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Prokineticin receptor 2	391 aa	329 aa	28.9 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Prokineticin receptor 2	391 aa	406 aa	21.9 %
Echinococcus multilocularis	neuropeptide receptor	Prokineticin receptor 2	391 aa	357 aa	24.6 %
Echinococcus granulosus	neuropeptide receptor	Prokineticin receptor 2	391 aa	322 aa	31.1 %
Echinococcus granulosus	allatostatin A receptor	Prokineticin receptor 2	391 aa	372 aa	23.1 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Prokineticin receptor 2	391 aa	375 aa	24.0 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Prokineticin receptor 2	391 aa	376 aa	22.6 %
Onchocerca volvulus		Prokineticin receptor 2	391 aa	330 aa	20.9 %
Onchocerca volvulus		Prokineticin receptor 2	391 aa	321 aa	27.7 %
Echinococcus multilocularis	allatostatin A receptor	Prokineticin receptor 2	391 aa	340 aa	22.9 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Prokineticin receptor 2	391 aa	379 aa	21.6 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Prokineticin receptor 2	391 aa	379 aa	22.2 %
Echinococcus multilocularis	neuropeptide receptor	Prokineticin receptor 2	391 aa	329 aa	30.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.1828	0.8189
Plasmodium vivax	vivapain-2	0.0034	0.1828	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.1828	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.1828	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.1828	0.8189
Loa Loa (eye worm)	fibroinase	0.0034	0.1828	0.1323
Brugia malayi	Cathepsin L-like precursor	0.0034	0.1828	0.1828
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.1828	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.1828	0.8189
Entamoeba histolytica	cysteine proteinase, putative	0.0034	0.1828	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.1828	0.8189
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0034	0.1828	0.1828
Entamoeba histolytica	cysteine proteinase, putative	0.0024	0.0582	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.1828	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0582	0.2606
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.1828	0.8189
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.1828	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.1828	0.8189
Onchocerca volvulus		0.0034	0.1828	1
Onchocerca volvulus		0.0034	0.1828	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0034	0.1828	0.1323
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.1828	0.8189
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1828	0.1323
Schistosoma mansoni	cathepsin F (C01 family)	0.0034	0.1828	0.1828
Entamoeba histolytica	cysteine protease, putative	0.0034	0.1828	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0034	0.1828	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.1828	0.8189
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0103	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0024	0.0582	0.2606
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.1828	0.8189
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0034	0.1828	0.1828
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0103	1	1
Echinococcus granulosus	cathepsin l1	0.0034	0.1828	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.1828	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.1828	0.8189
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0038	0.2232	0.2232
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0103	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0024	0.0582	0.0582
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0034	0.1828	0.1828
Trypanosoma cruzi	cysteine peptidase, putative	0.0034	0.1828	0.1828
Onchocerca volvulus	Cathepsin F homolog	0.0034	0.1828	1
Onchocerca volvulus		0.0034	0.1828	1
Brugia malayi	Cathepsin L-like precursor	0.0034	0.1828	0.1828
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.1828	0.8189
Trypanosoma cruzi	cruzipain precursor, putative	0.0034	0.1828	0.1828
Brugia malayi	Papain family cysteine protease containing protein	0.0034	0.1828	0.1828
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0034	0.1828	1
Brugia malayi	Cathepsin L-like precursor	0.0024	0.0582	0.0582
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0034	0.1828	0.8189
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0024	0.0582	0.0582
Giardia lamblia	Cathepsin B precursor	0.0038	0.2232	0.5
Giardia lamblia	Cathepsin B precursor	0.0038	0.2232	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.1828	0.8189
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0038	0.2232	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0034	0.1828	0.1828
Onchocerca volvulus		0.0034	0.1828	1
Onchocerca volvulus		0.0034	0.1828	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.1828	0.8189
Brugia malayi	Cathepsin L-like precursor	0.0034	0.1828	0.1828
Trypanosoma cruzi	cysteine peptidase, putative	0.0034	0.1828	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.1828	0.8189
Brugia malayi	Cathepsin L-like precursor	0.0034	0.1828	0.1828
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.1828	0.8189
Echinococcus multilocularis	cathepsin b	0.0103	1	1
Loa Loa (eye worm)	hypothetical protein	0.0103	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.1828	0.8189
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.1828	0.8189
Brugia malayi	Cathepsin L-like precursor	0.0034	0.1828	0.1828
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.1828	0.8189
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0034	0.1828	0.1323
Brugia malayi	cathepsin L-like precursor	0.0024	0.0582	0.0582
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.1828	0.8189
Giardia lamblia	Cathepsin B precursor	0.0038	0.2232	0.5
Brugia malayi	Cathepsin L-like precursor	0.0024	0.0582	0.0582
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.1828	0.8189
Echinococcus granulosus	cathepsin l1	0.0024	0.0582	0.0582
Loa Loa (eye worm)	cathepsin B	0.0038	0.2232	0.1752
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0038	0.2232	1
Loa Loa (eye worm)	cysteine protease	0.0034	0.1828	0.1323
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0034	0.1828	1
Echinococcus granulosus	cathepsin b	0.0103	1	1
Brugia malayi	Cathepsin L-like precursor	0.0034	0.1828	0.1828
Onchocerca volvulus		0.0034	0.1828	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0024	0.0582	0.0582
Echinococcus multilocularis	cysteine protease	0.0034	0.1828	0.1828
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.1828	0.8189
Plasmodium vivax	vivapain-2	0.0034	0.1828	1
Echinococcus granulosus	cathepsin b	0.0103	1	1
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0038	0.2232	1
Toxoplasma gondii	cathepsin B	0.0038	0.2232	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0034	0.1828	0.1828
Onchocerca volvulus	Cathepsin L homolog	0.0034	0.1828	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0034	0.1828	0.1828
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.1828	0.8189
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.1828	0.8189
Schistosoma mansoni	cathepsin F (C01 family)	0.0034	0.1828	0.1828
Onchocerca volvulus		0.0034	0.1828	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0034	0.1828	0.1828
Onchocerca volvulus	Cathepsin L homolog	0.0034	0.1828	1
Echinococcus multilocularis	cysteine protease	0.0034	0.1828	0.1828
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.1828	0.8189
Loa Loa (eye worm)	ctsf protein	0.0034	0.1828	0.1323
Entamoeba histolytica	cysteine proteinase, putative	0.0034	0.1828	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.1828	0.8189
Echinococcus multilocularis	cathepsin L cysteine protease	0.0034	0.1828	0.1828
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0038	0.2232	0.2232
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0034	0.1828	0.8189
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0103	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0034	0.1828	0.8189
Echinococcus multilocularis	cathepsin b	0.0103	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0034	0.1828	0.8189
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0103	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0034	0.1828	0.8189

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 21.2 nM	BindingDB_Patents: Calcium Mobilization Assay. An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 uM of coelenterazine cp at 37degrees C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5x105 cells/ml. Luminescence measurements were made using a Berthold luminometer.	ChEMBL.	No reference
Ki (binding)	= 26.1 nM	BindingDB_Patents: Calcium Mobilization Assay. An aequorin-based luminescent assay for calcium mobilization was used to measure mobilization of intracellular Ca2+ (Bullock et al., Mol Pharmacol 65, 582-588, 2004). Chinese hamster ovary (CHO) cells stably expressing photoprotein aequorin and recombinant PKR1 or PKR2 were tested by this method. Briefly, the cells were charged in Opti-MEM (Invitrogen) containing 8 µM of coelenterazine cp at 37° C. for 2 hours. Cells were detached by brief typsinization and maintained in Hank's Balanced Salt Solution (HBSS) plus 10 mM HEPES (pH7.5) and 0.1% BSA at about 5×105 cells/ml. Luminescence measurements were made using a Berthold luminometer.	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: CHEMBL3646402

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 1995218