TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 443.536 | Formula: C24H33N3O5
H donors: 2 H acceptors: 5 LogP: 1.05 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H](N1C[C@@H](C)[C@@H](CN(C(=O)C2CC2)C)Oc2c(C1=O)cc(C#CC(O)(C)C)cn2)C
InChi: 1S/C24H33N3O5/c1-15-12-27(16(2)14-28)23(30)19-10-17(8-9-24(3,4)31)11-25-21(19)32-20(15)13-26(5)22(29)18-6-7-18/h10-11,15-16,18,20,28,31H,6-7,12-14H2,1-5H3/t15-,16-,20-/m1/s1
InChiKey: OZRQGVRJZVBTMG-JXXFODFXSA-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	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196

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
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0038	0.0931	0.0931
Echinococcus granulosus	cathepsin l1	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0931	0.0931
Toxoplasma gondii	cathepsin B	0.0155	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0155	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.2631	0.2631
Brugia malayi	cathepsin L-like precursor	0.003	0.0296	0.0296
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0038	0.0931	0.0931
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.2631	0.2406
Echinococcus multilocularis	cysteine protease	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0038	0.0931	0.0931
Brugia malayi	Cathepsin L-like precursor	0.0038	0.0931	0.0931
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0038	0.0931	0.0654
Trypanosoma cruzi	cysteine peptidase, putative	0.0038	0.0931	0.0931
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0931	0.0931
Schistosoma mansoni	hypothetical protein	0.0041	0.1149	0.1149
Loa Loa (eye worm)	ctsf protein	0.0038	0.0931	0.0654
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0038	0.0931	0.0931
Loa Loa (eye worm)	hypothetical protein	0.0155	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0155	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0155	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0931	0.0931
Echinococcus multilocularis	cathepsin b	0.0155	1	1
Plasmodium vivax	vivapain-2	0.0038	0.0931	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0038	0.0931	0.0931
Trypanosoma cruzi	cysteine peptidase, putative	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0931	0.0931
Schistosoma mansoni	cathepsin F (C01 family)	0.0038	0.0931	0.0931
Giardia lamblia	Cathepsin B precursor	0.0155	1	0.5
Loa Loa (eye worm)	fibroinase	0.0038	0.0931	0.0654
Trypanosoma cruzi	cysteine peptidase, putative	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.0296	0.0296
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0038	0.0931	0.0931
Echinococcus multilocularis	cathepsin L cysteine protease	0.0038	0.0931	0.0931
Echinococcus granulosus	cathepsin b	0.0155	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0931	0.0931
Onchocerca volvulus		0.0038	0.0931	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0155	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0038	0.0931	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0931	0.0931
Plasmodium vivax	vivapain-2	0.0038	0.0931	1
Brugia malayi	Papain family cysteine protease containing protein	0.0038	0.0931	0.0931
Brugia malayi	Cathepsin L-like precursor	0.003	0.0296	0.0296
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0038	0.0931	0.0931
Brugia malayi	Cathepsin L-like precursor	0.0038	0.0931	0.0931
Leishmania major	cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like	0.0155	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1149	0.0878
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0038	0.0931	0.0931
Loa Loa (eye worm)	cathepsin B	0.0155	1	1
Giardia lamblia	Cathepsin B precursor	0.0155	1	0.5
Entamoeba histolytica	cysteine proteinase, putative	0.0038	0.0931	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0038	0.0931	0.0931
Onchocerca volvulus		0.0038	0.0931	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0931	0.0931
Echinococcus granulosus	cathepsin l1	0.003	0.0296	0.0296
Onchocerca volvulus	Cathepsin F homolog	0.0038	0.0931	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0038	0.0931	0.0931
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0038	0.0931	0.0931
Entamoeba histolytica	cysteine proteinase, putative	0.0038	0.0931	1
Echinococcus multilocularis	cysteine protease	0.0038	0.0931	0.0931
Echinococcus granulosus	cathepsin b	0.0155	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0038	0.0931	0.0931
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0038	0.0931	0.0931
Onchocerca volvulus	Cathepsin L homolog	0.0038	0.0931	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0038	0.0931	0.0931
Trypanosoma cruzi	cruzipain precursor, putative	0.0038	0.0931	0.0931
Onchocerca volvulus		0.0038	0.0931	1
Entamoeba histolytica	cysteine protease, putative	0.0038	0.0931	1
Onchocerca volvulus	Cathepsin L homolog	0.0038	0.0931	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0038	0.0931	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0931	0.0931
Onchocerca volvulus		0.0038	0.0931	1
Brugia malayi	Cathepsin L-like precursor	0.0038	0.0931	0.0931
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0155	1	1
Onchocerca volvulus		0.0038	0.0931	1
Loa Loa (eye worm)	cysteine protease	0.0038	0.0931	0.0654
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0155	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0038	0.0931	0.0931
Brugia malayi	Cathepsin L-like precursor	0.0038	0.0931	0.0931
Echinococcus multilocularis	cathepsin b	0.0155	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.003	0.0296	0.0296
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.003	0.0296	0.0296
Onchocerca volvulus		0.0038	0.0931	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0038	0.0931	0.0931
Loa Loa (eye worm)	hypothetical protein	0.006	0.2631	0.2406
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0931	0.0654
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0038	0.0931	0.0931
Brugia malayi	Cathepsin L-like precursor	0.0038	0.0931	0.0931
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.1149	0.1149
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.003	0.0296	0.0296
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0155	1	1
Giardia lamblia	Cathepsin B precursor	0.0155	1	0.5
Brugia malayi	Cathepsin L-like precursor	0.003	0.0296	0.0296
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0038	0.0931	0.0654
Brugia malayi	Cathepsin L-like precursor	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0931	0.0931
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0155	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0038	0.0931	0.0931
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0038	0.0931	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0038	0.0931	0.0931
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0155	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.003	0.0296	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0038	0.0931	0.0931
Onchocerca volvulus		0.0038	0.0931	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0038	0.0931	0.0931
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0038	0.0931	0.0931
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0038	0.0931	0.0931
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.2631	0.2631
Schistosoma mansoni	cathepsin F (C01 family)	0.003	0.0296	0.0296

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.6234 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	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: CHEMBL3184759

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 1867947