TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 639.771 | Formula: C35H40F3N3O3S
H donors: 2 H acceptors: 3 LogP: 6.26 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=C(C[C@H](c1ccccc1)NS(=O)(=O)c1cccc(c1)C(F)(F)F)N[C@@H]1CCCc2c1ccc(c2)C1(CC1)CN1CCCCC1
InChi: 1S/C35H40F3N3O3S/c36-35(37,38)28-12-8-13-29(22-28)45(43,44)40-32(25-9-3-1-4-10-25)23-33(42)39-31-14-7-11-26-21-27(15-16-30(26)31)34(17-18-34)24-41-19-5-2-6-20-41/h1,3-4,8-10,12-13,15-16,21-22,31-32,40H,2,5-7,11,14,17-20,23-24H2,(H,39,42)/t31-,32-/m1/s1
InChiKey: XVKFTKTYQSDOGT-ROJLCIKYSA-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	bradykinin receptor B1	Starlite/ChEMBL	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.1568	0.4826
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0585	0.1193
Echinococcus granulosus	GPCR family 2	0.0018	0.0585	0.1193
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0052	0.3236	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0585	0.1193
Schistosoma mansoni	hypothetical protein	0.0018	0.0585	0.1193
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0585	0.1193
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0052	0.3236	0.3236
Schistosoma mansoni	hypothetical protein	0.0018	0.0585	0.1193
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0585	0.0585
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.1357	0.4171
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.2249	0.2249
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.1354	0.4161
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0041	0.24	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.1354	0.4161
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0052	0.3236	1
Schistosoma mansoni	hypothetical protein	0.0038	0.2153	0.4387
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0017	0.0522	0.1063
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.1357	0.4171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.2189	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.1592	0.4901
Echinococcus granulosus	tar DNA binding protein	0.0073	0.4908	1
Onchocerca volvulus	Bile acid receptor homolog	0.0011	0	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.3682	0.3682
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0039	0.2189	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0073	0.4908	0.4908
Loa Loa (eye worm)	phosphatidylinositol 3	0.0052	0.3236	0.3236
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.1592	0.4901
Loa Loa (eye worm)	MH2 domain-containing protein	0.0138	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.3682	0.3682
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0052	0.3236	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0052	0.3236	0.6592
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0014	0.0248	0.0729
Loa Loa (eye worm)	phosphatidylinositol 3	0.0017	0.0522	0.0522
Echinococcus multilocularis	tar DNA binding protein	0.0073	0.4908	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0017	0.0522	0.1063
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0017	0.0522	0.0522
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0052	0.3236	0.6592
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.3682	0.3682
Loa Loa (eye worm)	transcription factor SMAD2	0.0138	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0522	0.1579
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0052	0.3236	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0013	0.0013
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.2153	0.4387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0044	0.2638	0.8147
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0585	0.1193
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0522	0.1579
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0052	0.3236	1
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.4908	1
Schistosoma mansoni	hypothetical protein	0.0039	0.2249	0.4582
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.1568	0.4826
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.4908	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.2189	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0035	0.1891	0.5829
Loa Loa (eye worm)	hypothetical protein	0.0039	0.2249	0.2249
Giardia lamblia	GTOR	0.0052	0.3236	0.5
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0017	0.0522	0.1063
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0041	0.24	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0031	0.1592	0.4901
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.2189	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.1357	0.4171
Brugia malayi	RNA binding protein	0.0073	0.4908	0.4908
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0052	0.3236	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.3682	0.3682
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0041	0.24	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.1354	0.4161
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0522	0.1579
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0038	0.2153	0.4387
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0585	0.0585
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.3236	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0052	0.3236	0.6592
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0041	0.24	0.7408
Onchocerca volvulus		0.0011	0	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0038	0.2153	0.4387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.2189	0.6753
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0011	0	0.5
Loa Loa (eye worm)	RNA binding protein	0.0073	0.4908	0.4908
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.3236	1
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0585	0.0585
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.4908	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.2189	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0522	0.1579
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0025	0.1083	0.207
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0041	0.2403	0.6934
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.4908	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0041	0.2403	0.6934
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0585	0.1193
Loa Loa (eye worm)	TAR-binding protein	0.0073	0.4908	0.4908
Onchocerca volvulus	Protein ultraspiracle homolog	0.0011	0	0.5
Trypanosoma cruzi	target of rapamycin kinase 3	0.0041	0.2403	0.6934
Brugia malayi	RNA recognition motif domain containing protein	0.0073	0.4908	0.4908
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0052	0.3236	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0585	0.1193
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0022	0.0848	0.1204
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.2189	0.6753
Brugia malayi	TAR-binding protein	0.0073	0.4908	0.4908
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.3236	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0034	0.1803	0.5555
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0052	0.3236	1
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.4908	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0041	0.24	0.7408
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0028	0.1357	0.4171
Schistosoma mansoni	hypothetical protein	0.0018	0.0585	0.1193
Brugia malayi	hypothetical protein	0.0038	0.2153	0.2153
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0585	0.0585
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.2189	0.6753
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0017	0.0522	0.1579

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 88 nM	Antagonist activity at human bradykinin B1 receptor assessed as inhibition of Lys-desArg9-BK-induced calcium flux	ChEMBL.	20573508
Ki (binding)	= 14 nM	Displacement of [3H]Lys-desArg9-BK from human bradykinin B1 receptor	ChEMBL.	20573508

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: CHEMBL1210742

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 1045971