TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 480.597 | Formula: C31H32N2O3
H donors: 1 H acceptors: 2 LogP: 6.48 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)c1c(/C=C/C(=O)N[C@H](CCCc2cccnc2)C)ccc2c1ccc(c2)OC
InChi: 1S/C31H32N2O3/c1-22(6-4-7-23-8-5-19-32-21-23)33-30(34)18-13-24-9-10-26-20-28(36-3)16-17-29(26)31(24)25-11-14-27(35-2)15-12-25/h5,8-22H,4,6-7H2,1-3H3,(H,33,34)/b18-13+/t22-/m0/s1
InChiKey: XTLFMSOKGFZKDG-CAVPUYEOSA-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	platelet-activating factor receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	g-protein coupled receptor	platelet-activating factor receptor	342 aa	302 aa	22.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1278	0.0733	0.9761
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0724	0.0379	0.0296
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1303	0.0749	1
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0375	0.0156	0.1089
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0264	0.0085	0.0031
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.1482	0.0863	1
Loa Loa (eye worm)	hypothetical protein	0.048	0.0223	0.2872
Loa Loa (eye worm)	phosphatidylinositol 3	0.0264	0.0085	0.1098
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0296	0.0105	0.0091
Entamoeba histolytica	hypothetical protein	0.0972	0.0537	0.6819
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0899	0.049	0.6111
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1303	0.0749	0.1888
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1278	0.0733	0.9761
Echinococcus multilocularis	serine protein kinase ATM	0.0744	0.0392	0.0309
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0448	0.0202	0.1769
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0375	0.0156	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1258	0.072	0.9571
Trichomonas vaginalis	conserved hypothetical protein	0.079	0.0421	0.5064
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1303	0.0749	0.9638
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0375	0.0156	0.1063
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0375	0.0156	0.0201
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0375	0.0156	0.1063
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.1482	0.0863	0.0784
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1258	0.072	0.9571
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0375	0.0156	0.0071
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0586	0.0291	0.3098
Loa Loa (eye worm)	hypothetical protein	0.0264	0.0085	0.1098
Loa Loa (eye worm)	hypothetical protein	0.0526	0.0252	0.3253
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1263	0.0723	0.9619
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0375	0.0156	0.2003
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0304	0.011	0.0381
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1303	0.0749	0.0669
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1347	0.0777	0.8891
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0972	0.0537	0.6819
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1258	0.072	0.9571
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0513	0.0244	0.2039
Trypanosoma cruzi	hypothetical protein, conserved	0.55	0.3431	1
Loa Loa (eye worm)	hypothetical protein	0.0386	0.0163	0.2102
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.111	0.0626	0.1641
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0375	0.0156	0.1063
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1278	0.0733	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.1238	0.0707	0.1771
Brugia malayi	FAT domain containing protein	0.0526	0.0252	0.3246
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0264	0.0085	0.1095
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0375	0.0156	0.1063
Loa Loa (eye worm)	hypothetical protein	0.0724	0.0379	0.4887
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1283	0.0736	0.9809
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.111	0.0626	0.8146
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0744	0.0392	0.462
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1258	0.072	0.9571
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.079	0.0421	0.5188
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.1482	0.0863	0.0784
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1238	0.0707	0.9381
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0296	0.0105	0.0057
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0846	0.0457	0.5599
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1303	0.0749	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0744	0.0392	0.5042
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1261	0.0722	0.9603
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0375	0.0156	0.0241
Onchocerca volvulus		0.0264	0.0085	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1258	0.072	0.9571
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0513	0.0244	0.0504
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.111	0.0626	0.8146
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	1.5779	1	1
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0526	0.0252	0.0168
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0513	0.0244	0.239
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0264	0.0085	0.5
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0513	0.0244	0.239
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.081	0.0434	0.5255
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.048	0.0223	0.0441
Loa Loa (eye worm)	phosphatidylinositol 3	0.1303	0.0749	0.9661
Loa Loa (eye worm)	phosphatidylinositol 3	0.1261	0.0722	0.9321
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1283	0.0736	0.9809
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1238	0.0707	0.9381
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1258	0.072	0.9571
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1278	0.0733	0.9761
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0526	0.0252	0.0168
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0724	0.0379	0.4876
Trichomonas vaginalis	conserved hypothetical protein	0.0448	0.0202	0.1769
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1278	0.0733	0.9761
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0264	0.0085	0.1095
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0713	0.0371	0.0289
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1303	0.0749	1
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0375	0.0156	0.0201
Entamoeba histolytica	hypothetical protein	0.0744	0.0392	0.462
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1283	0.0736	0.1852
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0375	0.0156	0.1063
Echinococcus granulosus	serine protein kinase ATM	0.0744	0.0392	0.0309
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0752	0.0397	0.4697
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0513	0.0244	0.239
Entamoeba histolytica	protein kinase rad3, putative	0.0713	0.0371	0.4316
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1303	0.0749	0.1888
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0777	0.0413	0.4936
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0375	0.0156	0.1089
Trichomonas vaginalis	conserved hypothetical protein	0.0526	0.0252	0.2517
Giardia lamblia	GTOR	0.1303	0.0749	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1303	0.0749	0.853
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0757	0.04	0.4745
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0713	0.0371	0.4782
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1278	0.0733	0.9761
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1303	0.0749	0.2008
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1283	0.0736	0.9809
Trypanosoma cruzi	target of rapamycin kinase 3	0.1283	0.0736	0.197
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0752	0.0397	0.4697
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0744	0.0392	0.3941
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1303	0.0749	0.0669
Loa Loa (eye worm)	phosphatidylinositol 3	0.0264	0.0085	0.1098
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0713	0.0371	0.4316
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.111	0.0626	0.8146
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.111	0.0626	0.8146
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1347	0.0777	0.0698
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0744	0.0392	0.0944
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1347	0.0777	0.2092
Loa Loa (eye worm)	phosphatidylinositol 3	0.1344	0.0775	1
Loa Loa (eye worm)	phosphatidylinositol kinase	0.0264	0.0085	0.1098
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0513	0.0244	0.239
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0371	0.0153	0.1975
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0513	0.0244	0.239
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0713	0.0371	0.0884
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0736	0.0386	0.4539
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0264	0.0085	0.1095
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0899	0.049	0.6111
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0713	0.0371	0.0289
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1347	0.0777	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1303	0.0749	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.111	0.0626	0.8054
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1283	0.0736	0.981
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1283	0.0736	0.9809
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.0264	0.0085	0.0031
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1283	0.0736	0.9809
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1263	0.0723	0.9619
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1303	0.0749	0.2008
Echinococcus multilocularis	Zinc finger, PHD finger	0.0375	0.0156	0.0071
Loa Loa (eye worm)	phosphatidylinositol 3	0.0264	0.0085	0.1098
Mycobacterium leprae	conserved hypothetical protein	0.0264	0.0085	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0744	0.0392	0.462
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1303	0.0749	1
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1261	0.0722	0.1813
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0375	0.0156	0.2008
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0375	0.0156	0.0071
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0375	0.0156	0.0241
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1238	0.0707	0.9381
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1347	0.0777	0.0698
Onchocerca volvulus		0.0264	0.0085	0.5
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0375	0.0156	0.1063
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0736	0.0386	0.4539
Trypanosoma cruzi	phosphatidylinositol kinase, putative	0.0264	0.0085	0.0031
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.111	0.0626	0.1641
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1238	0.0707	0.9381
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0375	0.0156	0.0907
Toxoplasma gondii	FATC domain-containing protein	0.0744	0.0392	0.4733
Loa Loa (eye worm)	phosphatidylinositol 3	0.0264	0.0085	0.1098
Schistosoma mansoni	hypothetical protein	0.0526	0.0252	0.2147
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1261	0.0722	0.9603
Leishmania major	hypothetical protein, conserved	0.5764	0.36	1
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0375	0.0156	0.0071
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0402	0.0173	0.1327
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0284	0.0098	0.019
Loa Loa (eye worm)	hypothetical protein	0.079	0.0421	0.5434
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0761	0.0402	0.4784
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1258	0.072	0.9571
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.1238	0.0707	0.9381
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0724	0.0379	0.0296
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1278	0.0733	0.9761
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1303	0.0749	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1347	0.0777	0.2092
Loa Loa (eye worm)	phosphatidylinositol 3	0.0248	0.0075	0.0963
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1278	0.0733	0.9761
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0264	0.0085	0.0031
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0513	0.0244	0.239
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0513	0.0244	0.3137
Loa Loa (eye worm)	hypothetical protein	0.0713	0.0371	0.4794
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0835	0.045	0.5493
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0713	0.0371	0.3682
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0375	0.0156	1
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0375	0.0156	0.0907
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0752	0.0397	0.4697
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1303	0.0749	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 55 nM	Inhibition of [3H]-PAF binding to platelet activating factor receptor citrate-treated dog blood	ChEMBL.	2170651
IC50 (binding)	= 55 nM	Inhibition of [3H]-PAF binding to platelet activating factor receptor citrate-treated dog blood	ChEMBL.	2170651
ID50 (functional)	= 0.18 mg kg-1	Dose that caused significant inhibition of the platelet activating factor-induced bronchoconstriction in guinea pig after intravenous administration	ChEMBL.	2170651
ID50 (functional)	= 12 mg kg-1	Dose that caused significant inhibition of the platelet activating factor-induced bronchoconstriction in guinea pig after per oral administration	ChEMBL.	2170651
Inhibition (functional)	= 55 %	In vivo inhibition of the platelet activating factor-induced bronchoconstriction after 6 hr at dose 50 mg/kg administered per orally in guinea pig	ChEMBL.	2170651
Inhibition (functional)	= 79 %	In vivo inhibition of the platelet activating factor-induced bronchoconstriction after 2 hr at dose 50 mg/kg administered per orally in guinea pig	ChEMBL.	2170651
Inhibition (functional)	= 92 %	In vivo inhibition of the platelet activating factor-induced bronchoconstriction at dose 1.0 mg/kg administered intravenous in guinea pig	ChEMBL.	2170651

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: CHEMBL319568

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 159545