TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 445.504 | Formula: C27H25F2N3O
H donors: 1 H acceptors: 1 LogP: 4.99 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Cc1c(F)cccc1Cc1n(c2ccccc2)c2c(c1C(=O)N1CCNCC1)cccc2F
InChi: 1S/C27H25F2N3O/c1-18-19(7-5-11-22(18)28)17-24-25(27(33)31-15-13-30-14-16-31)21-10-6-12-23(29)26(21)32(24)20-8-3-2-4-9-20/h2-12,30H,13-17H2,1H3
InChiKey: NSNRNNQGINQQIG-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
Homo sapiens	renin	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	Renin, related	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Loa Loa (eye worm)	aspartic protease BmAsp-2	Get druggable targets OG5_126885	All targets in OG5_126885
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin I	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium vivax	aspartyl proteinase, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Neospora caninum	Pepsinogen A1, related	Get druggable targets OG5_126885	All targets in OG5_126885
Babesia bovis	eukaryotic aspartyl protease family protein	Get druggable targets OG5_126885	All targets in OG5_126885
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium knowlesi	aspartyl protease, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Cryptosporidium hominis	aspartyl protease precursor	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885
Toxoplasma gondii	aspartyl protease ASP1	Get druggable targets OG5_126885	All targets in OG5_126885
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	cathepsin D (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Candida albicans	vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C)	Get druggable targets OG5_126885	All targets in OG5_126885
Theileria parva	pepsinogen, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium vivax	plasmepsin IV, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma japonicum	ko:K01379 cathepsin D [EC3.4.23.5], putative	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin II	Get druggable targets OG5_126885	All targets in OG5_126885
Theileria parva	cathepsin E, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	cathepsin D (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Cryptosporidium parvum	membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium knowlesi	plasmepsin IV, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma japonicum	Cathepsin D precursor, putative	Get druggable targets OG5_126885	All targets in OG5_126885
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	Get druggable targets OG5_126885	All targets in OG5_126885
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium falciparum	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium yoelii	plasmepsin	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin VI	Get druggable targets OG5_126885	All targets in OG5_126885
Plasmodium berghei	plasmepsin IV	Get druggable targets OG5_126885	All targets in OG5_126885

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	plasmepsin X	renin	406 aa	352 aa	26.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.4594	0.4544
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0294	0.2627
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.112	0.8112
Trypanosoma brucei	unspecified product	0.0021	0.0294	0.2627
Echinococcus multilocularis	GPCR, family 2	0.0034	0.0648	0.0365
Toxoplasma gondii	LsmAD domain-containing protein	0.005	0.112	0.8239
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0294	0.2627
Brugia malayi	RNA binding protein	0.0191	0.5073	1
Loa Loa (eye worm)	RNA binding protein	0.0191	0.5073	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0034	0.0648	0.0365
Brugia malayi	latrophilin 2 splice variant baaae	0.0073	0.175	0.3329
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0023	0.0336	0.0043
Trypanosoma cruzi	PAB1-binding protein , putative	0.005	0.112	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0294	0.2627
Schistosoma mansoni	hypothetical protein	0.0366	1	1
Toxoplasma gondii	aspartyl protease ASP3	0.0014	0.0092	0.0674
Giardia lamblia	DINP protein human, muc B family	0.0021	0.0294	0.5
Echinococcus multilocularis	geminin	0.0366	1	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0294	0.0407
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0294	0.2627
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0294	0.2627
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0294	0.2627
Schistosoma mansoni	cathepsin D (A01 family)	0.0174	0.4594	0.4544
Trypanosoma brucei	unspecified product	0.0015	0.0109	0.0978
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0138	0.3574	0.3379
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0034	0.0665	0.5941
Toxoplasma gondii	peptidylprolyl isomerase	0.0034	0.0665	0.4895
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0294	0.2627
Schistosoma mansoni	hypothetical protein	0.0366	1	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.005	0.112	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0138	0.3574	0.3379
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0138	0.3574	0.3515
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0294	0.0407
Brugia malayi	TAR-binding protein	0.0191	0.5073	1
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0059	0.1359	0.2545
Plasmodium vivax	ataxin-2 like protein, putative	0.005	0.112	0.8112
Trichomonas vaginalis	conserved hypothetical protein	0.0035	0.0689	0.3704
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0184	0.4864	1
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.5073	0.5027
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0059	0.1359	0.1279
Trichomonas vaginalis	rotamase, putative	0.0035	0.0689	0.3704
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0294	0.2627
Brugia malayi	MH2 domain containing protein	0.0115	0.2949	0.5735
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0035	0.0689	0.1199
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0294	0.2627
Schistosoma mansoni	hypothetical protein	0.0023	0.0336	0.0247
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0034	0.0648	0.0365
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0294	0.0204
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0034	0.0665	0.5941
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0294	0.5
Loa Loa (eye worm)	hypothetical protein	0.0184	0.4864	0.958
Brugia malayi	Latrophilin receptor protein 2	0.0034	0.0648	0.1117
Leishmania major	hypothetical protein, conserved	0.005	0.112	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0109	0.0978
Loa Loa (eye worm)	MH2 domain-containing protein	0.0115	0.2949	0.5735
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0023	0.0336	0.0043
Loa Loa (eye worm)	hypothetical protein	0.005	0.112	0.2064
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0107	0.2699	0.5234
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0034	0.0665	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0109	0.0978
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0294	0.2627
Schistosoma mansoni	DNA polymerase eta	0.0021	0.0294	0.0204
Toxoplasma gondii	aspartyl protease ASP1	0.0059	0.1359	1
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0034	0.0665	0.5941
Plasmodium falciparum	plasmepsin II	0.0059	0.1359	1
Brugia malayi	RNA recognition motif domain containing protein	0.0191	0.5073	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0021	0.0294	0.2627
Echinococcus granulosus	tar DNA binding protein	0.0191	0.5073	0.4924
Brugia malayi	hypothetical protein	0.0033	0.0616	0.1053
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0059	0.1359	0.1097
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0294	0.2627
Schistosoma mansoni	hypothetical protein	0.0073	0.175	0.1673
Trypanosoma brucei	unspecified product	0.0015	0.0109	0.0978
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0294	0.2627
Toxoplasma gondii	aspartyl protease	0.0014	0.0092	0.0674
Schistosoma mansoni	hypothetical protein	0.0034	0.0648	0.0562
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0059	0.1359	0.1097
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0294	0.2627
Schistosoma mansoni	hypothetical protein	0.0034	0.0648	0.0562
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.5073	0.5027
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.0294	0.5
Plasmodium falciparum	ataxin-2 like protein, putative	0.005	0.112	0.8112
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0138	0.3574	0.3515
Leishmania major	DNA polymerase eta, putative	0.0021	0.0294	0.2627
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.5073	0.5027
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0034	0.0648	0.1117
Loa Loa (eye worm)	hypothetical protein	0.0073	0.175	0.3329
Loa Loa (eye worm)	hypothetical protein	0.0059	0.1359	0.2545
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0138	0.3574	0.3379
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0138	0.3574	0.3379
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0294	0.0204
Schistosoma mansoni	rotamase	0.0035	0.0689	0.0603
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0294	0.2627
Loa Loa (eye worm)	TAR-binding protein	0.0191	0.5073	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0107	0.2699	0.5234
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0034	0.0665	0.5941
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0014	0.0092	0.0674
Trichomonas vaginalis	rotamase, putative	0.0034	0.0665	0.3485
Plasmodium falciparum	plasmepsin VI	0.0059	0.1359	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0294	0.0407
Brugia malayi	N-terminal motif family protein	0.0184	0.4864	0.958
Echinococcus multilocularis	expressed protein	0.0035	0.0689	0.0406
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0059	0.1359	1
Plasmodium vivax	plasmepsin IV, putative	0.0059	0.1359	1
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0035	0.0689	0.1199
Brugia malayi	hypothetical protein	0.005	0.112	0.2064
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0294	0.2627
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0294	0.2627
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.5073	0.5027
Loa Loa (eye worm)	hypothetical protein	0.0107	0.2699	0.5234
Loa Loa (eye worm)	transcription factor SMAD2	0.0115	0.2949	0.5735
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0034	0.0648	0.0365
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0294	0.2627
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0138	0.3574	0.6991
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0107	0.2699	0.5234
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0034	0.0648	0.1117
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0191	0.5073	1
Echinococcus multilocularis	tar DNA binding protein	0.0191	0.5073	0.4924
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0034	0.0648	0.0365
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0648	0.1117
Schistosoma mansoni	tar DNA-binding protein	0.0191	0.5073	0.5027
Wolbachia endosymbiont of Brugia malayi	parvulin-like peptidyl-prolyl isomerase, PPID	0.0011	0	0.5
Plasmodium falciparum	plasmepsin I	0.0059	0.1359	1
Leishmania major	DNA polymerase kappa, putative	0.0021	0.0294	0.2627
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0294	0.2627
Plasmodium falciparum	plasmepsin IV	0.0059	0.1359	1
Trypanosoma brucei	PAB1-binding protein , putative	0.005	0.112	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0294	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0138	0.3574	0.3515
Schistosoma mansoni	hypothetical protein	0.0034	0.0648	0.0562
Echinococcus granulosus	expressed protein	0.0035	0.0689	0.0406
Echinococcus granulosus	GPCR family 2	0.0034	0.0648	0.0365
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0138	0.3574	0.6991
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.0294	0.2627
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0294	0.5
Schistosoma mansoni	hypothetical protein	0.0034	0.0648	0.0562
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0294	0.0407
Plasmodium vivax	aspartyl proteinase, putative	0.0059	0.1359	1
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0059	0.1359	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0109	0.0978

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.084 uM	Inhibition of human recombinant renin using fluorogenic substrate by microplate spectrofluorimeter	ChEMBL.	20850300

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: CHEMBL1270376

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 1248638