TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 574.423 | Formula: C25H28Cl2F3N5O3
H donors: 4 H acceptors: 3 LogP: 4.72 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=C([C@H]([C@H](c1ccc(cc1)OCC(F)(F)F)C)NC(=O)C(N)(C)C)N[C@H](c1[nH]c2c(n1)cc(c(c2)Cl)Cl)C
InChi: 1S/C25H28Cl2F3N5O3/c1-12(14-5-7-15(8-6-14)38-11-25(28,29)30)20(35-23(37)24(3,4)31)22(36)32-13(2)21-33-18-9-16(26)17(27)10-19(18)34-21/h5-10,12-13,20H,11,31H2,1-4H3,(H,32,36)(H,33,34)(H,35,37)/t12-,13-,20-/m0/s1
InChiKey: KMBAKONRJYHTSX-QAJFTPDKSA-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
Mus musculus	prolylcarboxypeptidase (angiotensinase C)	Starlite/ChEMBL	References
Homo sapiens	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
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
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	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
Brugia malayi	Serine carboxypeptidase S28 family 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
Schistosoma japonicum	IPR008758,Peptidase S28,domain-containing	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

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
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.0049	0.0457	0.2745
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.005	0.0464	0.1166
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0111	0.1326	0.3771
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0111	0.1326	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.1495	0.1481
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0049	0.0457	0.5
Brugia malayi	mothers against decapentaplegic homolog 3	0.0022	0.0079	0.0079
Echinococcus multilocularis	conserved hypothetical protein	0.0051	0.0485	0.1229
Schistosoma mansoni	Smad4	0.005	0.0464	0.1127
Schistosoma mansoni	hypothetical protein	0.0123	0.1495	0.4139
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0049	0.0457	0.5
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0111	0.1326	1
Schistosoma mansoni	smad1 5 8 and	0.005	0.0464	0.1127
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0049	0.0457	0.5
Brugia malayi	Serine protease Z688.6 precursor	0.0049	0.0457	0.0457
Brugia malayi	hypothetical protein	0.0026	0.0128	0.0128
Loa Loa (eye worm)	MH1 domain-containing protein	0.0022	0.0079	0.0062
Trypanosoma cruzi	putative prolyl carboxypeptidase, putative	0.0049	0.0457	0.2745
Echinococcus granulosus	Glycosyltransferase protein LARGE1	0.0051	0.0485	0.1229
Loa Loa (eye worm)	MH2 domain-containing protein	0.0022	0.0079	0.0062
Loa Loa (eye worm)	hypothetical protein	0.0266	0.35	0.3489
Schistosoma mansoni	smad	0.005	0.0464	0.1127
Brugia malayi	N-terminal motif family protein	0.0174	0.2209	0.2209
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0049	0.0457	0.5
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0111	0.1326	0.3771
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0389	0.5228	0.5228
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0123	0.1495	0.1495
Echinococcus multilocularis	tar DNA binding protein	0.0257	0.3386	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.005	0.0464	0.1127
Echinococcus multilocularis	Glycosyltransferase protein LARGE1	0.0051	0.0485	0.1229
Echinococcus multilocularis	Smad4	0.005	0.0464	0.1166
Brugia malayi	MH1 domain containing protein	0.005	0.0464	0.0464
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0123	0.1495	0.4282
Schistosoma mansoni	glycosyltransferase-related	0.0069	0.0735	0.1918
Brugia malayi	MH2 domain containing protein	0.005	0.0464	0.0464
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0111	0.1326	0.3771
Echinococcus multilocularis	GPCR, family 2	0.0123	0.1495	0.4282
Brugia malayi	isocitrate dehydrogenase	0.0111	0.1326	0.1326
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0123	0.1495	0.1481
Brugia malayi	Glycosyl transferase family 8 protein	0.0069	0.0735	0.0735
Brugia malayi	latrophilin 2 splice variant baaae	0.0266	0.35	0.35
Echinococcus granulosus	glycosyltransferase protein LARGE2	0.0067	0.0704	0.1891
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0049	0.0457	0.5
Echinococcus multilocularis	mothers against decapentaplegic 5	0.005	0.0464	0.1166
Loa Loa (eye worm)	RNA binding protein	0.0257	0.3386	0.3375
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0049	0.0457	0.5
Brugia malayi	MH1 domain containing protein	0.0027	0.0153	0.0153
Schistosoma mansoni	tar DNA-binding protein	0.0257	0.3386	0.9666
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0111	0.1326	0.3771
Schistosoma mansoni	hypothetical protein	0.0123	0.1495	0.4139
Trichomonas vaginalis	lysosomal pro-X carboxypeptidase, putative	0.0049	0.0457	0.5
Loa Loa (eye worm)	hypothetical protein	0.0225	0.2925	0.2913
Schistosoma mansoni	lysosomal Pro-Xaa carboxypeptidase (S28 family)	0.0225	0.2925	0.832
Echinococcus granulosus	tar DNA binding protein	0.0257	0.3386	1
Echinococcus granulosus	Smad4	0.005	0.0464	0.1166
Loa Loa (eye worm)	Smad1	0.005	0.0464	0.0448
Toxoplasma gondii	isocitrate dehydrogenase	0.0111	0.1326	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0111	0.1326	0.3771
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0079	0.0062
Schistosoma mansoni	tar DNA-binding protein	0.0257	0.3386	0.9666
Brugia malayi	MH2 domain containing protein	0.005	0.0464	0.0464
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0153	0.0136
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0111	0.1326	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0728	1	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.005	0.0464	0.1166
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0111	0.1326	0.1312
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0111	0.1326	1
Schistosoma mansoni	hypothetical protein	0.0266	0.35	1
Schistosoma mansoni	tar DNA-binding protein	0.0257	0.3386	0.9666
Loa Loa (eye worm)	MH2 domain-containing protein	0.0728	1	1
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0049	0.0457	0.5
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0049	0.0457	0.5
Brugia malayi	TAR-binding protein	0.0257	0.3386	0.3386
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0123	0.1495	0.4282
Onchocerca volvulus		0.0049	0.0457	0.1774
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0111	0.1326	1
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0457	0.5
Trichomonas vaginalis	prolylcarboxypeptidase, putative	0.0049	0.0457	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0128	0.0111
Trypanosoma cruzi	serine carboxypeptidase S28, putative	0.0049	0.0457	0.2745
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0049	0.0457	0.1142
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0049	0.0457	0.5
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0123	0.1495	0.4282
Loa Loa (eye worm)	hypothetical protein	0.0174	0.2209	0.2196
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0049	0.0457	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0257	0.3386	0.9666
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0049	0.0457	0.5
Loa Loa (eye worm)	nuclear factor I	0.0027	0.0153	0.0136
Brugia malayi	MH1 domain containing protein	0.0027	0.0153	0.0153
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0111	0.1326	0.3646
Echinococcus multilocularis	glycosyltransferase protein LARGE2	0.0067	0.0704	0.1891
Brugia malayi	Isocitrate dehydrogenase	0.0111	0.1326	0.1326
Schistosoma mansoni	family S28 unassigned peptidase (S28 family)	0.0049	0.0457	0.1104
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0049	0.0457	0.5
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0049	0.0457	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0123	0.1495	0.4282
Schistosoma mansoni	smad1 5 8 and	0.005	0.0464	0.1127
Echinococcus granulosus	Glycosyl transferase family 8	0.0069	0.0735	0.1984
Brugia malayi	MH1 domain containing protein	0.005	0.0464	0.0464
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0225	0.2925	0.8607
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0111	0.1326	1
Echinococcus granulosus	smad	0.005	0.0464	0.1166
Echinococcus granulosus	Lysosomal Pro X carboxypeptidase	0.0049	0.0457	0.1142
Loa Loa (eye worm)	glycosyl transferase family 8 protein	0.0069	0.0735	0.0719
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0389	0.5228	0.5228
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0049	0.0457	0.5
Echinococcus multilocularis	Glycosyl transferase, family 8	0.0069	0.0735	0.1984
Schistosoma mansoni	hypothetical protein	0.0123	0.1495	0.4139
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0257	0.3386	0.3375
Entamoeba histolytica	serine carboxypeptidase (S28) family protein	0.0049	0.0457	0.5
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0111	0.1326	0.5
Loa Loa (eye worm)	MH1 domain-containing protein	0.005	0.0464	0.0448
Echinococcus multilocularis	smad	0.005	0.0464	0.1166
Toxoplasma gondii	isocitrate dehydrogenase	0.0111	0.1326	1
Echinococcus multilocularis	Lysosomal Pro X carboxypeptidase	0.0225	0.2925	0.8607
Giardia lamblia	Serine peptidase, putative	0.0049	0.0457	0.5
Brugia malayi	AT16019p	0.0018	0.0017	0.0017
Trichomonas vaginalis	Clan SC, family S28, unassigned serine peptidase	0.0049	0.0457	0.5
Giardia lamblia	Thymus-specific serine protease precursor	0.0049	0.0457	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0457	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0123	0.1495	0.1495
Brugia malayi	RNA binding protein	0.0257	0.3386	0.3386
Schistosoma mansoni	hypothetical protein	0.0123	0.1495	0.4139
Echinococcus granulosus	GPCR family 2	0.0123	0.1495	0.4282
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0389	0.5228	0.522
Schistosoma mansoni	tar DNA-binding protein	0.0257	0.3386	0.9666
Brugia malayi	Serine protease Z688.6 precursor	0.0049	0.0457	0.0457
Loa Loa (eye worm)	MH2 domain-containing protein	0.005	0.0464	0.0448
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0174	0.2209	1
Toxoplasma gondii	serine carboxypeptidase s28 protein	0.0049	0.0457	0.2745
Schistosoma mansoni	smad1 5 8 and	0.005	0.0464	0.1127
Brugia malayi	Smad1	0.005	0.0464	0.0464
Loa Loa (eye worm)	TAR-binding protein	0.0257	0.3386	0.3375
Brugia malayi	MH2 domain containing protein	0.0022	0.0079	0.0079
Echinococcus granulosus	mothers against decapentaplegic 5	0.005	0.0464	0.1166
Loa Loa (eye worm)	hypothetical protein	0.0389	0.5228	0.522
Echinococcus multilocularis	glycosyltransferase protein LARGE2	0.0067	0.0704	0.1891
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0111	0.1326	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0111	0.1326	0.3771
Loa Loa (eye worm)	hypothetical protein	0.0225	0.2925	0.2913
Loa Loa (eye worm)	hypothetical protein	0.0225	0.2925	0.2913
Echinococcus multilocularis	glycosyltransferase protein LARGE2	0.0067	0.0704	0.1891
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0457	0.0441
Brugia malayi	RNA recognition motif domain containing protein	0.0257	0.3386	0.3386
Brugia malayi	Serine carboxypeptidase S28 family protein	0.0225	0.2925	0.2925

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.17 nM	Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay	ChEMBL.	22248857
IC50 (binding)	= 92 nM	Inhibition of PrCP-mediated angiotensin3 cleavage in mouse plasma using Mca-Ala-Lys-Dnp as substrate for 8 mins by LC/MS analysis	ChEMBL.	22248857

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: CHEMBL1950440

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 1569009