TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 454.684 | Formula: C30H46O3
H donors: 0 H acceptors: 2 LogP: 6.9 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC(=C)C(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC(=O)C1=C2CCC2[C@]1(C)CCC(=O)[C@H]2C)C)C
InChi: 1S/C30H46O3/c1-18(21(4)33-7)9-8-10-19(2)23-13-14-25-22-11-12-24-20(3)26(31)15-16-29(24,5)28(22)27(32)17-30(23,25)6/h18-20,23-25H,4,8-17H2,1-3,5-7H3/t18?,19-,20+,23-,24?,25+,29+,30-/m1/s1
InChiKey: JWTRQFFPEZDJDK-CRTRYLMQSA-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

No curated genes were found associated with this compound

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
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.059	0.0336	0.3601
Loa Loa (eye worm)	hypothetical protein	0.0467	0.0259	0.3556
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.1191	0.0714	0.1973
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1199	0.0719	0.9874
Loa Loa (eye worm)	phosphatidylinositol 3	0.024	0.0116	0.1591
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0363	0.0193	0.1262
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.0507	0.0284	0.017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1211	0.0727	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0658	0.0379	0.1092
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0259	0.0128	0.176
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0294	0.015	1
Loa Loa (eye worm)	hypothetical protein	0.0672	0.0388	0.5333
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1199	0.0719	0.9874
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.1211	0.0727	0.2009
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0085	0.1166
Entamoeba histolytica	protein kinase rad3, putative	0.0672	0.0388	0.4451
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0363	0.0193	0.0556
Loa Loa (eye worm)	hypothetical protein	0.0507	0.0284	0.3906
Loa Loa (eye worm)	phosphatidylinositol 3	0.024	0.0116	0.1591
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0688	0.0398	0.4611
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.024	0.0116	0.0333
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0467	0.0259	0.0145
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1202	0.0721	0.9899
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1211	0.0727	1
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0294	0.015	0.0432
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0553	0.0313	0.3227
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1199	0.0719	0.9874
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0684	0.0395	0.4568
Toxoplasma gondii	FATC domain-containing protein	0.0688	0.0398	0.467
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1189	0.0713	0.9774
Loa Loa (eye worm)	cytochrome P450 family protein	0.0119	0.0039	0.054
Trichomonas vaginalis	PIKK family atypical protein kinase	0.025	0.0122	0.01
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.1211	0.0727	1
Echinococcus granulosus	serine protein kinase ATM	0.0688	0.0398	0.0285
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1233	0.0741	1
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0841	0.0494	0.0383
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1189	0.0713	0.9773
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0658	0.0379	0.5112
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0294	0.015	0.0569
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0418	0.0228	0.1833
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1189	0.0713	0.9773
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.024	0.0116	0.1561
Trichomonas vaginalis	conserved hypothetical protein	0.0747	0.0435	0.5222
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	1.5947	1	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0363	0.0193	0.2652
Onchocerca volvulus		0.024	0.0116	0.5
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0448	0.0247	0.0711
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1211	0.0727	0.9815
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0363	0.0193	0.1262
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0363	0.0193	0.1235
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0688	0.0398	0.5367
Trichomonas vaginalis	PIKK family atypical protein kinase	0.118	0.0707	0.9673
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1199	0.0719	0.9874
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1189	0.0713	0.9773
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1189	0.0713	0.9774
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.1233	0.0741	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0692	0.04	0.4652
Trichomonas vaginalis	PIKK family atypical protein kinase	0.118	0.0707	0.9673
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0363	0.0193	0.1262
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0294	0.015	0.0561
Trypanosoma cruzi	hypothetical protein, conserved	0.5568	0.3469	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1199	0.0719	0.9874
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0769	0.0449	0.5449
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0294	0.015	0.0414
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0467	0.0259	0.349
Trichomonas vaginalis	PIKK family atypical protein kinase	0.118	0.0707	0.9673
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0658	0.0379	0.1092
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0294	0.015	0.0561
Mycobacterium leprae	conserved hypothetical protein	0.024	0.0116	0.5
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0747	0.0435	0.5289
Entamoeba histolytica	hypothetical protein	0.059	0.0336	0.3601
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1199	0.0719	0.9874
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0294	0.015	0.0432
Mycobacterium tuberculosis	Conserved hypothetical protein	0.024	0.0116	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0363	0.0193	0.2603
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1233	0.0741	0.2135
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1199	0.0719	0.9874
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0658	0.0379	0.4302
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1202	0.0721	0.9899
Trypanosoma cruzi	phosphatidylinositol 4-kinase, putative	0.024	0.0116	0.0333
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0692	0.04	0.4652
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0688	0.0398	0.451
Trypanosoma brucei	phosphatidylinositol 3-kinase catalytic subunit, putative	0.024	0.0116	0.1591
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0363	0.0193	0.1262
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1192	0.0715	0.9799
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0672	0.0388	0.0275
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0294	0.015	0.0561
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.1211	0.0727	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0688	0.0398	0.1146
Trichomonas vaginalis	PIKK family atypical protein kinase	0.118	0.0707	0.9673
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0294	0.015	0.0549
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0294	0.015	0.2025
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.1211	0.0727	0.9781
Leishmania major	phosphatidylinositol 3-kinase, putative	0.118	0.0707	0.1953
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0294	0.015	0.0035
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.1233	0.0741	0.0632
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0294	0.015	0.0035
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.024	0.0116	0.1591
Loa Loa (eye worm)	hypothetical protein	0.0448	0.0247	0.3392
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0485	0.027	0.2526
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0255	0.0125	0.0347
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.1211	0.0727	0.2009
Loa Loa (eye worm)	phosphatidylinositol 3	0.1191	0.0714	0.9824
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0294	0.015	0.0414
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0688	0.0398	0.5468
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.118	0.0707	0.9725
Echinococcus multilocularis	serine protein kinase ATM	0.0688	0.0398	0.0285
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0123	0.0042	0.0121
Loa Loa (eye worm)	phosphatidylinositol 3	0.0773	0.0451	0.6208
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1192	0.0715	0.9799
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0056	0	0.5
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.1211	0.0727	0.0619
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0658	0.0379	0.4302
Brugia malayi	Cytochrome P450 family protein	0.0119	0.0039	0.053
Leishmania major	phosphatidylinositol 4-kinase, putative	0.024	0.0116	0.0319
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.1233	0.0741	0.0632
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.1191	0.0714	0.9824
Loa Loa (eye worm)	phosphatidylinositol 3	0.024	0.0116	0.1591
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0399	0.0216	0.1636
Trichomonas vaginalis	conserved hypothetical protein	0.0507	0.0284	0.2753
Trichomonas vaginalis	conserved hypothetical protein	0.0432	0.0237	0.1981
Entamoeba histolytica	hypothetical protein	0.0688	0.0398	0.4611
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0294	0.015	0.2063
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0553	0.0313	0.3227
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0672	0.0388	0.4451
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1202	0.0721	0.9899
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0294	0.015	0.0035
Leishmania major	phosphatidylinositol kinase, putative	0.024	0.0116	0.0319
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0294	0.015	0.0561
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0841	0.0494	0.0383
Loa Loa (eye worm)	phosphatidylinositol 3	0.1211	0.0727	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0658	0.0379	0.4302
Loa Loa (eye worm)	phosphatidylinositol kinase	0.024	0.0116	0.1591
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0704	0.0408	0.4778
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0841	0.0494	0.6056
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0672	0.0388	0.1118
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0294	0.015	0.0549
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.024	0.0116	0.1561
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0467	0.0259	0.0145
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1189	0.0713	0.9774
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0294	0.015	0.0561
Leishmania major	hypothetical protein, conserved	0.5808	0.362	1
Trypanosoma cruzi	phosphatidylinositol kinase, putative	0.024	0.0116	0.0333
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0308	0.0159	0.0701
Schistosoma mansoni	hypothetical protein	0.0507	0.0284	0.2693
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.024	0.0116	0.0333
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0658	0.0379	0.4302
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.0507	0.0284	0.017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0692	0.04	0.4652
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0757	0.0441	0.6067
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.1211	0.0727	0.2096
Giardia lamblia	GTOR	0.1211	0.0727	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.1202	0.0721	0.1992
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0184	0.008	0.1082
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1191	0.0714	0.979
Toxoplasma gondii	target of rapamycin (TOR), putative	0.1199	0.0719	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.1202	0.0721	0.2078
Onchocerca volvulus		0.024	0.0116	0.5
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.1211	0.0727	0.2096
Leishmania major	hypothetical protein, unknown function	0.024	0.0116	0.0319
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0672	0.0388	0.4353
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1189	0.0713	0.9774
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0294	0.015	0.2063
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.1211	0.0727	1
Loa Loa (eye worm)	hypothetical protein	0.024	0.0116	0.1591
Echinococcus multilocularis	Zinc finger, PHD finger	0.0294	0.015	0.0035
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0294	0.015	0.0569
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0294	0.015	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1202	0.0721	0.9899
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0684	0.0395	0.4568
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1202	0.0721	0.9899
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.1202	0.0721	0.9916
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0672	0.0388	0.5235
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.1211	0.0727	0.0619
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0694	0.0402	0.4677
Brugia malayi	FAT domain containing protein	0.0507	0.0284	0.3833
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.024	0.0116	0.1561
Loa Loa (eye worm)	phosphatidylinositol 3	0.0123	0.0042	0.0576
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0672	0.0388	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0747	0.0435	0.5982
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.1233	0.0741	0.2135
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.1211	0.0727	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.1211	0.0727	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0255	0.0125	0.0362
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0363	0.0193	0.1262
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0432	0.0237	0.1981
Loa Loa (eye worm)	phosphatidylinositol 3	0.024	0.0116	0.1591

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.5 uM	Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induced iNOS-dependent nitrite production after 24 hrs by Griess method	ChEMBL.	21028898

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Mus musculus	ChEMBL23	21028898

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: CHEMBL1641980

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1467397