TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 502.959 | Formula: C26H26ClF3N4O
H donors: 1 H acceptors: 2 LogP: 4.36 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: Fc1ccc(c(c1)F)[C@@H]1CNC[C@H]1C(=O)N1CCC(CC1)c1cc(nn1c1ccc(c(c1)Cl)F)C
InChi: 1S/C26H26ClF3N4O/c1-15-10-25(34(32-15)18-3-5-23(29)22(27)12-18)16-6-8-33(9-7-16)26(35)21-14-31-13-20(21)19-4-2-17(28)11-24(19)30/h2-5,10-12,16,20-21,31H,6-9,13-14H2,1H3/t20-,21+/m0/s1
InChiKey: KGEPDQVEMLHMOP-LEWJYISDSA-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	prolylcarboxypeptidase (angiotensinase C)	Starlite/ChEMBL	References
Mus musculus	prolylcarboxypeptidase (angiotensinase C)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130246	All targets in OG5_130246
Brugia malayi	Serine carboxypeptidase S28 family protein	Get druggable targets OG5_130246	All targets in OG5_130246
Schistosoma japonicum	IPR008758,Peptidase S28,domain-containing	Get druggable targets OG5_130246	All targets in OG5_130246
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	Get druggable targets OG5_130246	All targets in OG5_130246
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130246	All targets in OG5_130246
Schistosoma mansoni	lysosomal Pro-Xaa carboxypeptidase (S28 family)	Get druggable targets OG5_130246	All targets in OG5_130246
Schistosoma japonicum	ko:K01285 lysosomal Pro-X carboxypeptidase [EC3.4.16.2], putative	Get druggable targets OG5_130246	All targets in OG5_130246
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130246	All targets in OG5_130246
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	Get druggable targets OG5_130246	All targets in OG5_130246
Schistosoma japonicum	IPR008758,Peptidase S28,domain-containing	Get druggable targets OG5_130246	All targets in OG5_130246

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	serine carboxypeptidase S28, putative	prolylcarboxypeptidase (angiotensinase C)	491 aa	402 aa	24.1 %
Trypanosoma cruzi	serine carboxypeptidase S28, putative	prolylcarboxypeptidase (angiotensinase C)	496 aa	414 aa	24.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	SWI:SNF matrix associated	0.0804	1	1
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0804	1	0.5
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0804	1	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0286	0.1056	0.1056
Leishmania major	hypothetical protein, conserved	0.0286	0.1056	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0804	1	0.5
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0804	1	1
Schistosoma mansoni	fusion	0.0286	0.1056	0.1056
Onchocerca volvulus		0.0804	1	1
Chlamydia trachomatis	SWIB complex protein	0.0804	1	0.5
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0286	0.1056	0.5
Brugia malayi	SWIB/MDM2 domain containing protein	0.0804	1	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0286	0.1056	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0286	0.1056	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0286	0.1056	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0286	0.1056	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.0286	0.1056	0.5
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0286	0.1056	0.5
Echinococcus multilocularis	ring and YY1 binding protein	0.0286	0.1056	0.1056
Echinococcus granulosus	ring and YY1 binding protein	0.0286	0.1056	0.1056
Echinococcus granulosus	zinc finger protein Ran binding	0.0286	0.1056	0.1056
Loa Loa (eye worm)	hypothetical protein	0.0286	0.1056	0.1056
Brugia malayi	YY1-associated factor 2	0.0286	0.1056	0.1056
Leishmania major	hypothetical protein, conserved	0.0286	0.1056	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0286	0.1056	0.5
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0286	0.1056	0.1056
Echinococcus multilocularis	SWI:SNF matrix associated	0.0804	1	1
Loa Loa (eye worm)	hypothetical protein	0.0286	0.1056	0.1056
Schistosoma mansoni	hypothetical protein	0.0804	1	1
Loa Loa (eye worm)	hypothetical protein	0.0286	0.1056	0.1056
Trypanosoma cruzi	WLM domain containing protein, putative	0.0286	0.1056	0.5
Schistosoma mansoni	zinc finger protein	0.0286	0.1056	0.1056
Schistosoma mansoni	hypothetical protein	0.0804	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0286	0.1056	0.1056
Echinococcus multilocularis	zinc finger protein Ran binding	0.0286	0.1056	0.1056
Schistosoma mansoni	TRABID protein (C64 family)	0.0286	0.1056	0.1056
Loa Loa (eye worm)	hypothetical protein	0.0286	0.1056	0.1056
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0286	0.1056	0.1056
Echinococcus multilocularis	SWI:SNF matrix associated	0.0804	1	1
Schistosoma mansoni	hypothetical protein	0.0286	0.1056	0.1056
Leishmania major	hypothetical protein, conserved	0.0286	0.1056	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0286	0.1056	0.1056
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0804	1	1
Loa Loa (eye worm)	brahma associated protein	0.0804	1	1
Schistosoma mansoni	RNA binding protein	0.0286	0.1056	0.1056
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0804	1	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0286	0.1056	0.5
Echinococcus granulosus	SWI:SNF matrix associated	0.0804	1	1
Schistosoma mansoni	brg-1 associated factor	0.0804	1	1
Chlamydia trachomatis	DNA topoisomerase I	0.0804	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0286	0.1056	0.1056
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0286	0.1056	0.5
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0804	1	1
Leishmania major	hypothetical protein, conserved	0.0286	0.1056	0.5
Schistosoma mansoni	hypothetical protein	0.0804	1	1
Echinococcus granulosus	Zinc finger RanBP2 type	0.0286	0.1056	0.1056
Leishmania major	hypothetical protein, conserved	0.0286	0.1056	0.5
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0286	0.1056	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0286	0.1056	0.1056
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0804	1	1
Brugia malayi	brahma associated protein 60 kDa	0.0804	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0286	0.1056	0.5
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0286	0.1056	0.1056
Trypanosoma cruzi	hypothetical protein, conserved	0.0286	0.1056	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0804	1	0.5
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0804	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8 nM	Inhibition of mouse PrCP	ChEMBL.	22444683
IC50 (binding)	= 10.7 nM	BindingDB_Patents: Enzyme Activity Assay. The potency of compounds against PRCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PRCP inhibitor test compounds.	ChEMBL.	No reference
IC50 (binding)	= 10.7 nM	BindingDB_Patents: Enzyme Activity Assay. The potency of compounds against PRCP was determined by a fluorescence intensity kinetic assay measuring the IC50 values of PRCP inhibitor test compounds.	ChEMBL.	No reference
IC50 (binding)	= 11 nM	Inhibition of human PrCP	ChEMBL.	22444683
Ki (functional)	= 8.3 nM	Ex-vivo inhibition of po dosed mouse PrCP in the absence of plasma by FRET analysis	ChEMBL.	22444683
Ratio Ki (functional)	= 6.6	Plasma shift, ratio of Ki for PrCP in heat inactivated 100% plasma of po dosed mouse to Ki for po dosed mouse PrCP in the absence of plasma	ChEMBL.	22444683

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	22444683

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: CHEMBL2024196

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 1631885