TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 542.558 | Formula: C30H27FN4O5
H donors: 3 H acceptors: 2 LogP: 5.48 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(cc(c1OC)OC)C(=O)NC(=N)Nc1cccc(c1)NC(=O)c1ccc(cc1)c1ccc(cc1)F
InChi: 1S/C30H27FN4O5/c1-38-25-15-21(16-26(39-2)27(25)40-3)29(37)35-30(32)34-24-6-4-5-23(17-24)33-28(36)20-9-7-18(8-10-20)19-11-13-22(31)14-12-19/h4-17H,1-3H3,(H,33,36)(H3,32,34,35,37)
InChiKey: XXKBGENQTBMCQV-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	smoothened, frizzled class receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	smoothened	Get druggable targets OG5_134998	All targets in OG5_134998
Echinococcus multilocularis	smoothened	Get druggable targets OG5_134998	All targets in OG5_134998
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_134998	All targets in OG5_134998

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
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0134	0.0364	0.0364
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.0442	0.2111
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0364	0.1362
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0234	0.084	0.4013
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0154	0.0462	0.2206
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0115	0.0273	0.077
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0115	0.0273	0.1305
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0281	0.1059	0.3231
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0194	0.065	0.3108
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0225	0.0796	0.3803
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0247	0.0901	0.9486
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0224	0.0791	0.8325
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0245	0.0889	1
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0157	0.0476	0.501
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0258	0.095	0.2899
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0297	0.1137	0.5433
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0258	0.095	0.2679
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0499	0.2093	1
Mycobacterium leprae	conserved hypothetical protein	0.0057	0	0.5
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0187	0.0614	0.2934
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0115	0.0273	0.1305
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0236	0.0848	0.8927
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0245	0.0889	0.4246
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0147	0.0427	0.4805
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0258	0.095	1
Leishmania major	hypothetical protein, conserved	0.0806	0.3545	1
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0115	0.0273	0.1305
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0115	0.0273	0.1305
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0077	0.0098	0.1029
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0499	0.2093	0.6387
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0245	0.0889	0.4246
Echinococcus multilocularis	Zinc finger, PHD finger	0.0115	0.0273	0.0273
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0067	0.0049	0.0233
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0167	0.0523	0.2499
Onchocerca volvulus		0.0057	0	0.5
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0281	0.1059	0.1059
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0258	0.095	0.4539
Leishmania major	phosphatidylinositol kinase related protein, putative	0.0073	0.0078	0.022
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0281	0.1059	0.3231
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0258	0.095	0.2679
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0115	0.0273	0.0833
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0499	0.2093	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0258	0.095	0.2899
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0115	0.0273	0.0833
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0187	0.0614	0.2039
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0297	0.1137	0.1137
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0095	0.0455
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0115	0.0273	1
Loa Loa (eye worm)	hypothetical protein	0.0093	0.0173	0.0648
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.015	0.0442	0.2111
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0234	0.084	0.4013
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.015	0.0442	0.1467
Trichomonas vaginalis	PIKK family atypical protein kinase	0.017	0.0537	0.2566
Echinococcus granulosus	smoothened	0.041	0.1671	0.1671
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0499	0.2093	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0237	0.0852	0.4072
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.015	0.0442	0.1349
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0236	0.0848	0.4052
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0499	0.2093	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0237	0.0852	0.4072
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0187	0.0614	0.2934
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0499	0.2093	0.6387
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0499	0.2093	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0134	0.0364	0.1739
Trichomonas vaginalis	conserved hypothetical protein	0.009	0.0158	0.0756
Entamoeba histolytica	protein kinase rad3, putative	0.0134	0.0364	0.1739
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0281	0.1059	0.5059
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0258	0.095	0.4539
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0281	0.1059	0.1059
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0224	0.0791	0.2231
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0187	0.0614	0.1874
Echinococcus multilocularis	smoothened	0.041	0.1671	0.1671
Entamoeba histolytica	hypothetical protein	0.015	0.0442	0.2111
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0134	0.0364	0.111
Loa Loa (eye worm)	hypothetical protein	0.0202	0.0687	0.2573
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0389	0.157	0.7502
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0224	0.0791	0.3779
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0115	0.0273	0.0907
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0442	0.1824	0.8716
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.015	0.0442	0.4651
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0281	0.1059	0.3515
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0224	0.0791	0.3779
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0258	0.095	0.095
Echinococcus multilocularis	serine protein kinase ATM	0.015	0.0442	0.0442
Loa Loa (eye worm)	phosphatidylinositol 3	0.0258	0.095	0.3557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0154	0.0462	0.2206
Trichomonas vaginalis	conserved hypothetical protein	0.0147	0.0427	0.204
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0115	0.0273	0.0273
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0258	0.095	0.4539
Loa Loa (eye worm)	hypothetical protein	0.0402	0.1631	0.6108
Echinococcus granulosus	serine protein kinase ATM	0.015	0.0442	0.0442
Giardia lamblia	GTOR	0.0258	0.095	0.7729
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0187	0.0614	0.2934
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0115	0.0273	0.3073
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0187	0.0614	0.2934
Echinococcus multilocularis	PIK kinase, FAT and Armadillo domain containing protein	0.009	0.0158	0.0158
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.2171	1	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0236	0.0848	0.3175
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0146	0.0421	0.2012
Trichomonas vaginalis	conserved hypothetical protein	0.0077	0.0095	0.0455
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0134	0.0364	0.1208
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0234	0.084	0.4012
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.013	0.0345	0.1054
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0427	0.1752	0.8371
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0129	0.0341	0.2775
Trypanosoma cruzi	target of rapamycin kinase 3	0.0247	0.0901	0.275
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0247	0.0901	0.4305
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0245	0.0889	0.4246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0258	0.095	0.4539
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0247	0.0901	0.4305
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0224	0.0791	0.3779
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0245	0.0889	0.4246
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0693	0.3012	0.3012
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0234	0.084	0.4012
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0297	0.1137	0.1137
Loa Loa (eye worm)	hypothetical protein	0.009	0.0158	0.0592
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0187	0.0614	0.2934
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0247	0.0901	0.4305
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0134	0.0364	0.0364
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0247	0.0901	0.2542
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0115	0.0273	0.3073
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0115	0.0273	0.1305
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0245	0.0889	0.4246
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0258	0.095	0.4539
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0245	0.0889	0.4246
Loa Loa (eye worm)	hypothetical protein	0.0147	0.0427	0.1598
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0154	0.0462	0.2206
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0236	0.0848	0.2392
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0258	0.095	0.3154
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0093	0.0173	0.0528
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0057	0	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0187	0.0614	0.6465
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0234	0.084	0.4012
Loa Loa (eye worm)	phosphatidylinositol 3	0.0621	0.2671	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0247	0.0901	0.4305
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134	0.0364	0.1739
Trypanosoma cruzi	hypothetical protein, conserved	0.0749	0.3276	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0115	0.0273	0.1305
Entamoeba histolytica	hypothetical protein	0.0427	0.1752	0.8371
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0115	0.0273	0.0273
Echinococcus granulosus	PIK kinase FAT and Armadillo domain containing protein	0.009	0.0158	0.0158
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0115	0.0273	0.077
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0693	0.3012	0.3012
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0115	0.0273	0.2875
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0247	0.0901	0.4305
Toxoplasma gondii	FATC domain-containing protein	0.015	0.0442	0.4973
Entamoeba histolytica	Phosphatidylinositol 3- and 4-kinase family	0.0146	0.0421	0.2012
Onchocerca volvulus		0.0057	0	0.5
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0258	0.095	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0115	0.0273	0.0907
Schistosoma mansoni	hypothetical protein	0.009	0.0158	0.0525
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0317	0.1229	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0157	0.0474	0.2265
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0258	0.095	0.4539
Loa Loa (eye worm)	hypothetical protein	0.0297	0.1137	0.4257
Loa Loa (eye worm)	phosphatidylinositol 3	0.013	0.0345	0.1293
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0073	0.0078	0.0238
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0693	0.3012	1
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0115	0.0273	0.0273
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0234	0.084	0.4013
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0234	0.084	0.4013
Brugia malayi	FAT domain containing protein	0.009	0.0158	0.0756
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0115	0.0273	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0389	0.157	0.7502
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0115	0.0273	0.1023
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0187	0.0614	0.2934
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0258	0.095	0.095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0245	0.0889	0.4246
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0224	0.0791	0.3779

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 0.033 uM	Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay	ChEMBL.	22268551

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: CHEMBL2031287

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 1652039