TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 626.711 | Formula: C33H36F2N2O6S
H donors: 0 H acceptors: 2 LogP: 4.47 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(cc(c1OC)OC)C(=O)N1CO[C@](C1)(CCN1CCC2(CC1)[S+]([O-])Cc1c2cccc1)c1ccc(c(c1)F)F
InChi: 1S/C33H36F2N2O6S/c1-40-28-16-23(17-29(41-2)30(28)42-3)31(38)37-20-32(43-21-37,24-8-9-26(34)27(35)18-24)10-13-36-14-11-33(12-15-36)25-7-5-4-6-22(25)19-44(33)39/h4-9,16-18H,10-15,19-21H2,1-3H3/t32-,44?/m0/s1
InChiKey: IFGSPDNNHKRTOO-UJBMNDQASA-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
Cavia porcellus	Neurokinin 2 receptor	Starlite/ChEMBL	References
Cavia porcellus	Neurokinin 1 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04224 tachykinin receptor 3, putative	Get druggable targets OG5_137770	All targets in OG5_137770

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	ko:K04255 opsin 4 (melanopsin), putative	Neurokinin 1 receptor	407 aa	339 aa	20.6 %
Echinococcus granulosus	allatostatin A receptor	Neurokinin 2 receptor	402 aa	364 aa	25.0 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Neurokinin 1 receptor	407 aa	341 aa	22.9 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Neurokinin 2 receptor	402 aa	363 aa	22.0 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Neurokinin 2 receptor	402 aa	327 aa	24.2 %
Onchocerca volvulus	Mitochondrial inner membrane protein homolog	Neurokinin 2 receptor	402 aa	329 aa	22.8 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Neurokinin 1 receptor	407 aa	341 aa	26.1 %
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Neurokinin 2 receptor	402 aa	405 aa	21.2 %
Onchocerca volvulus		Neurokinin 2 receptor	402 aa	398 aa	20.9 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Neurokinin 1 receptor	407 aa	373 aa	23.1 %
Schistosoma mansoni	neuropeptide F-like receptor	Neurokinin 2 receptor	402 aa	324 aa	23.5 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	hypothetical protein, conserved	0.0921	0.3295	1
Echinococcus granulosus	endothelin converting enzyme 1	0.01	0.0101	0.0053
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0238	0.064	0.7913
Mycobacterium ulcerans	zinc metalloprotease	0.01	0.0101	0.5
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0414	0.1322	0.128
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.022	0.0568	0.6919
Echinococcus granulosus	serine protein kinase ATM	0.0127	0.0205	0.0158
Trichomonas vaginalis	PIKK family atypical protein kinase	0.022	0.0568	0.699
Trypanosoma cruzi	target of rapamycin kinase 3	0.0262	0.0731	0.2165
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0127	0.0205	0.0158
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0238	0.064	0.7913
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0127	0.0205	0.2343
Loa Loa (eye worm)	phosphatidylinositol 3	0.022	0.0568	0.2512
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0257	0.0712	0.884
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0238	0.064	0.7913
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0177	0.0402	0.4868
Schistosoma mansoni	family M13 unassigned peptidase (M13 family)	0.01	0.0101	0.0415
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.028	0.0803	0.2385
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0257	0.0712	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0164	0.035	0.4192
Trichomonas vaginalis	PIKK family atypical protein kinase	0.022	0.0568	0.699
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0199	0.0486	0.5288
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0257	0.0712	0.884
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.028	0.0803	1
Echinococcus multilocularis	serine protein kinase ATM	0.0127	0.0205	0.0158
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	0.0091	0.0069	0.0021
Brugia malayi	Angiotensin-converting enzyme family protein	0.0655	0.2261	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.0101	0.0448
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0239	0.0644	0.1899
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0007	0.003
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.028	0.0803	0.0807
Toxoplasma gondii	FATC domain-containing protein	0.0127	0.0205	0.1702
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0107	0.0131	0.1391
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0076	0.0336
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0414	0.1322	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0238	0.064	0.7917
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0093	0.0076	0.0028
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.028	0.0803	1
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0007	0.003
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0007	0.003
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.014	0.0259	0.2579
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0257	0.0712	0.884
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0129	0.0215	0.1249
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0127	0.0205	0.0592
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.028	0.0803	0.0758
Brugia malayi	Peptidase family M13 containing protein	0.01	0.0101	0.0116
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0257	0.0712	0.884
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0659	0.815
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0127	0.0205	0.0559
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0127	0.0205	0.2343
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0169	0.0372	0.0325
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0127	0.0205	0.0559
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0257	0.0712	0.884
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0022	0.0099
Entamoeba histolytica	protein kinase rad3, putative	0.0127	0.0205	0.1105
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0262	0.0731	0.9055
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.028	0.0803	0.3327
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0169	0.0372	0.0325
Echinococcus multilocularis	endothelin converting enzyme 1	0.01	0.0101	0.0053
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0168	0.0368	0.4426
Entamoeba histolytica	hypothetical protein	0.0127	0.0205	0.1105
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.028	0.0803	0.0807
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0007	0.003
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0107	0.0131	0.1391
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0239	0.0644	0.7959
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0137	0.0245	0.2557
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0239	0.0644	0.2598
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0655	0.2261	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.022	0.0568	0.699
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0192	0.0461	0.4908
Loa Loa (eye worm)	phosphatidylinositol 3	0.028	0.0803	0.3552
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0238	0.064	0.7917
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0174	0.0392	0.1445
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0239	0.0644	0.7629
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.022	0.0568	0.6919
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0257	0.0712	0.884
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0238	0.064	0.7917
Mycobacterium leprae	probable zinc metalloprotease	0.01	0.0101	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0182	0.0422	0.5113
Giardia lamblia	GTOR	0.028	0.0803	1
Loa Loa (eye worm)	hypothetical protein	0.01	0.0101	0.0448
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0107	0.0131	0.0332
Brugia malayi	Hypothetical zinc metalloproteinase T16A9.4	0.01	0.0101	0.0116
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.022	0.0568	0.1667
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.2645	1	1
Brugia malayi	SH2 domain containing protein	0.0359	0.111	0.4733
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.028	0.0803	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.022	0.0568	0.4079
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0127	0.0205	0.0158
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0127	0.0205	0.1105
Entamoeba histolytica	hypothetical protein	0.0199	0.0486	0.5288
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0127	0.0205	0.0592
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0007	0.003
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0093	0.0076	0.0028
Trichomonas vaginalis	PIKK family atypical protein kinase	0.028	0.0803	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.028	0.0803	0.0758
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0164	0.035	0.4192
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0239	0.0644	0.1899
Schistosoma mansoni	hypothetical protein	0.0093	0.0076	0.0216
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0262	0.0731	0.9073
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0262	0.0731	0.056
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0239	0.0644	0.7959
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0262	0.0731	0.9073
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.028	0.0803	0.5924
Trichomonas vaginalis	conserved hypothetical protein	0.014	0.0259	0.3029
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0262	0.0731	0.9073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0262	0.0731	0.9073
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0169	0.0372	0.1356
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.028	0.0803	0.2385
Mycobacterium tuberculosis	Probable zinc metalloprotease Zmp1	0.01	0.0101	0.5
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0107	0.0131	0.0648
Loa Loa (eye worm)	hypothetical protein	0.0359	0.111	0.491
Trichomonas vaginalis	PIKK family atypical protein kinase	0.028	0.0803	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.022	0.0568	0.1667
Loa Loa (eye worm)	phosphatidylinositol 3	0.0373	0.1165	0.5152
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0159	0.0331	0.3813
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0127	0.0205	0.2343
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.022	0.0568	0.0522
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0414	0.1322	0.128
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0659	0.815
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0127	0.0205	0.1231
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0257	0.0712	0.884
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.028	0.0803	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.022	0.0568	0.699
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0177	0.0402	0.4868
Loa Loa (eye worm)	hypothetical protein	0.0169	0.0372	0.1647
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0238	0.064	0.7917
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0262	0.0731	0.9073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0164	0.035	0.4192
Loa Loa (eye worm)	hypothetical protein	0.0127	0.0205	0.0908
Echinococcus granulosus	phosphatidylinositol 3 kinase regulatory subunit	0.0091	0.0069	0.0021
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0187	0.044	0.5353
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0107	0.0131	0.1187
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0107	0.0131	0.1391
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0127	0.0205	0.2161
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0127	0.0205	0.1231
Trichomonas vaginalis	PIKK family atypical protein kinase	0.022	0.0568	0.699
Trichomonas vaginalis	PIKK family atypical protein kinase	0.028	0.0803	1
Trichomonas vaginalis	conserved hypothetical protein	0.0093	0.0076	0.0687
Loa Loa (eye worm)	hypothetical protein	0.01	0.0101	0.0448
Leishmania major	hypothetical protein, conserved	0.0968	0.3478	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0107	0.0131	0.0252
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0239	0.0644	0.7959
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.022	0.0568	0.0522
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.022	0.0568	0.2252
Loa Loa (eye worm)	hypothetical protein	0.014	0.0259	0.1145
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0007	0.003

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 16 ng ml-1	Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung	ChEMBL.	10206553
IC50 (binding)	= 16 ng ml-1	Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung	ChEMBL.	10206553
IC50 (binding)	= 19 ng ml-1	Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum	ChEMBL.	10206553
IC50 (binding)	= 19 ng ml-1	Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum	ChEMBL.	10206553

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: CHEMBL169132

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 290453