TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 416.507 | Formula: C24H32O6
H donors: 3 H acceptors: 5 LogP: 4.51 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: OCC[C@]12Oc3c(C=O)c(O)c(c(c3C[C@H]1C[C@H]1C[C@@H]2C1(C)C)O)C(=O)CC(C)C
InChi: 1S/C24H32O6/c1-12(2)7-17(27)19-20(28)15-9-14-8-13-10-18(23(13,3)4)24(14,5-6-25)30-22(15)16(11-26)21(19)29/h11-14,18,25,28-29H,5-10H2,1-4H3/t13-,14+,18+,24-/m0/s1
InChiKey: PVGZSQXEQPJJOZ-ATWPWFFJSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0023	0.0224	0.0267
Brugia malayi	MH2 domain containing protein	0.0023	0.0224	0.0223
Echinococcus multilocularis	geminin	0.0156	0.4402	0.5242
Schistosoma mansoni	bromodomain containing protein	0.0058	0.133	0.1584
Brugia malayi	PHD-finger family protein	0.0023	0.0226	0.0225
Loa Loa (eye worm)	bromodomain containing protein	0.0016	0.0018	0.0018
Schistosoma mansoni	smad1 5 8 and	0.0023	0.0224	0.0267
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0949	0.0949
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0018	0.0067	0.5
Schistosoma mansoni	ran	0.002	0.0122	0.0145
Entamoeba histolytica	Ran family GTPase	0.002	0.0122	0.471
Schistosoma mansoni	DNA polymerase eta	0.0018	0.0067	0.0079
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0033	0.0543	0.0647
Schistosoma mansoni	Smad4	0.0023	0.0224	0.0267
Trichomonas vaginalis	importin beta-1, putative	0.0022	0.0184	1
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.002	0.0122	0.2017
Loa Loa (eye worm)	PHD-finger family protein	0.0019	0.0103	0.0103
Echinococcus multilocularis	Smad4	0.0023	0.0224	0.0267
Leishmania major	GTP-binding protein, putative	0.002	0.0122	0.2715
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0018	0.0067	0.0079
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0892	0.1062
Loa Loa (eye worm)	MH2 domain-containing protein	0.0023	0.0224	0.0224
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0055	0.1227	0.1461
Loa Loa (eye worm)	transcription factor SMAD2	0.0335	1	1
Echinococcus granulosus	tar DNA binding protein	0.012	0.3253	0.3874
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0892	0.1062
Echinococcus granulosus	dna polymerase eta	0.0018	0.0067	0.0079
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0892	0.1062
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.002	0.0122	0.0145
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0055	0.1227	0.1461
Toxoplasma gondii	LsmAD domain-containing protein	0.0024	0.0271	0.6779
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0018	0.0067	0.0079
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0892	0.1062
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0023	0.0224	0.0267
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.0271	0.7428
Brugia malayi	TAR-binding protein	0.012	0.3253	0.3252
Loa Loa (eye worm)	MH1 domain-containing protein	0.0023	0.0224	0.0224
Schistosoma mansoni	importin beta-1	0.0027	0.0342	0.0407
Echinococcus granulosus	GTP binding nuclear protein Ran	0.002	0.0122	0.0145
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0021	0.0158	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0271	0.0271
Echinococcus granulosus	dna polymerase kappa	0.0018	0.0067	0.0079
Schistosoma mansoni	zinc finger protein	0.0018	0.0073	0.0086
Plasmodium vivax	importin-beta 2, putative	0.0027	0.0342	1
Loa Loa (eye worm)	Smad1	0.0023	0.0224	0.0224
Entamoeba histolytica	hypothetical protein	0.0022	0.0184	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0023	0.0224	0.0267
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0892	0.0891
Brugia malayi	MH1 domain containing protein	0.0023	0.0224	0.0223
Brugia malayi	MH2 domain containing protein	0.0023	0.0224	0.0223
Brugia malayi	ImpB/MucB/SamB family protein	0.0018	0.0067	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0342	0.0342
Echinococcus granulosus	importin subunit beta 1	0.0027	0.0342	0.0407
Echinococcus multilocularis	dna polymerase eta	0.0018	0.0067	0.0079
Echinococcus granulosus	fetal alzheimer antigen falz	0.0021	0.0158	0.0188
Schistosoma mansoni	tar DNA-binding protein	0.012	0.3253	0.3874
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.002	0.0122	0.0121
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0046	0.0949	0.0948
Echinococcus granulosus	geminin	0.0156	0.4402	0.5242
Brugia malayi	MH1 domain containing protein	0.0023	0.0224	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0613	0.0613
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0018	0.0067	0.0079
Echinococcus multilocularis	dna polymerase kappa	0.0018	0.0067	0.0079
Brugia malayi	hypothetical protein	0.0024	0.0271	0.027
Leishmania major	importin beta-1 subunit, putative	0.0022	0.0184	0.5763
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0271	0.6779
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0736	0.0736
Echinococcus multilocularis	importin subunit beta 1	0.0027	0.0342	0.0407
Schistosoma mansoni	tar DNA-binding protein	0.012	0.3253	0.3874
Schistosoma mansoni	ran	0.002	0.0122	0.0145
Plasmodium falciparum	importin beta, putative	0.0027	0.0342	1
Schistosoma mansoni	hypothetical protein	0.0156	0.4402	0.5242
Echinococcus granulosus	mothers against decapentaplegic 5	0.0023	0.0224	0.0267
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.002	0.0122	0.2715
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0046	0.0949	0.0949
Echinococcus multilocularis	zinc finger protein	0.0018	0.0073	0.0086
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.0271	0.6779
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1544	0.1544
Schistosoma mansoni	hypothetical protein	0.0284	0.8398	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0892	0.1062
Echinococcus multilocularis	tar DNA binding protein	0.012	0.3253	0.3874
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0682	0.0682
Trypanosoma brucei	importin beta-1 subunit, putative	0.0027	0.0342	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0021	0.0158	0.0188
Schistosoma mansoni	smad1 5 8 and	0.0023	0.0224	0.0267
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.002	0.0122	1
Brugia malayi	Bromodomain containing protein	0.0035	0.0611	0.061
Echinococcus granulosus	zinc finger protein	0.0018	0.0073	0.0086
Echinococcus granulosus	snurportin 1	0.0284	0.8398	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0027	0.0342	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0046	0.0949	0.0948
Mycobacterium ulcerans	DNA polymerase IV	0.0018	0.0067	0.5
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0022	0.0184	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0271	1
Brugia malayi	Importin beta-1 subunit	0.0027	0.0342	0.0341
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0892	0.1062
Loa Loa (eye worm)	RNA binding protein	0.012	0.3253	0.3253
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.002	0.0122	0.0122
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0067	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0493	0.0493
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0271	1
Echinococcus granulosus	Smad4	0.0023	0.0224	0.0267
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0018	0.0067	0.0079
Loa Loa (eye worm)	MH2 domain-containing protein	0.0335	1	1
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0022	0.0184	0.5763
Echinococcus multilocularis	snurportin 1	0.0284	0.8398	1
Toxoplasma gondii	HEAT repeat-containing protein	0.0027	0.0342	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0892	0.0892
Schistosoma mansoni	tar DNA-binding protein	0.012	0.3253	0.3874
Schistosoma mansoni	hypothetical protein	0.0156	0.4402	0.5242
Echinococcus granulosus	smad	0.0023	0.0224	0.0267
Leishmania major	hypothetical protein, conserved	0.0024	0.0271	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.012	0.3253	0.3253
Brugia malayi	RNA, U transporter 1	0.0076	0.1877	0.1876
Brugia malayi	Smad1	0.0023	0.0224	0.0223
Mycobacterium ulcerans	DNA polymerase IV	0.0018	0.0067	0.5
Schistosoma mansoni	tar DNA-binding protein	0.012	0.3253	0.3874
Schistosoma mansoni	smad1 5 8 and	0.0023	0.0224	0.0267
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.002	0.0122	0.2715
Echinococcus multilocularis	smad	0.0023	0.0224	0.0267
Schistosoma mansoni	smad	0.0023	0.0224	0.0267
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0033	0.0543	0.0647
Schistosoma mansoni	tar DNA-binding protein	0.012	0.3253	0.3874
Brugia malayi	latrophilin 2 splice variant baaae	0.0031	0.0493	0.0492
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0023	0.0224	0.0267
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0892	0.1062
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0022	0.0184	1
Trichomonas vaginalis	ran, putative	0.002	0.0122	0.471
Schistosoma mansoni	hypothetical protein	0.0019	0.0103	0.0123
Brugia malayi	RNA recognition motif domain containing protein	0.012	0.3253	0.3252
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0284	0.8398	0.8398
Brugia malayi	Bromodomain containing protein	0.0069	0.1667	0.1667
Brugia malayi	RNA binding protein	0.012	0.3253	0.3252
Loa Loa (eye worm)	TAR-binding protein	0.012	0.3253	0.3253
Brugia malayi	ImpB/MucB/SamB family protein	0.0018	0.0067	0.0065
Schistosoma mansoni	hypothetical protein	0.0031	0.0493	0.0587
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0271	0.6779
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0018	0.0067	0.0067
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0018	0.0067	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Antifungal activity against Candida albicans	ChEMBL.	17976995
Activity (functional)		Antifungal activity against Cryptococcus neoformans	ChEMBL.	17976995
Activity (functional)	0	Antifungal activity against Candida albicans	ChEMBL.	17976995
Activity (functional)	0	Antifungal activity against Cryptococcus neoformans	ChEMBL.	17976995
Activity (functional)	0	Antifungal activity against Aspergillus fumigatus	ChEMBL.	17976995
IC50 (functional)	= 5.642	Antileishmanial activity against Leishmania donovani promastigotes	ChEMBL.	21665468
IC50 (functional)	= 1 ug ml-1	Antibacterial activity against methicillin-resistant Staphylococcus aureus	ChEMBL.	17976995
IC50 (functional)	= 9.5 ug ml-1	Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs by Alamar blue assay	ChEMBL.	17976995
IC50 (functional)	= 9.5 ug ml-1	Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs by Alamar blue assay	ChEMBL.	17976995
IC50 (functional)	= 18.5 ug ml-1	Cytotoxicity against human BT549 cells by neutral red assay	ChEMBL.	17976995
IC50 (functional)	= 18.5 ug ml-1	Cytotoxicity against human BT549 cells by neutral red assay	ChEMBL.	17976995
IC50 (functional)	= 20 ug ml-1	Cytotoxicity against human KB cells by neutral red assay	ChEMBL.	17976995
IC50 (ADMET)	= 20 ug ml-1	Cytotoxicity against african green monkey Vero cells by neutral red assay	ChEMBL.	17976995
IC50 (functional)	= 20 ug ml-1	Cytotoxicity against human KB cells by neutral red assay	ChEMBL.	17976995
IC50 (functional)	= 25 ug ml-1	Cytotoxicity against human SKMEL cells by neutral red assay	ChEMBL.	17976995
IC50 (functional)	= 25 ug ml-1	Cytotoxicity against human SK-OV3 cells by neutral red assay	ChEMBL.	17976995
IC50 (ADMET)	= 25 ug ml-1	Cytotoxicity against pig LLC-PK11 cells by neutral red assay	ChEMBL.	17976995
IC50 (functional)	= 25 ug ml-1	Cytotoxicity against human SKMEL cells by neutral red assay	ChEMBL.	17976995
IC50 (functional)	= 25 ug ml-1	Cytotoxicity against human SK-OV3 cells by neutral red assay	ChEMBL.	17976995
IC50 (functional)	= 2.28 uM	Antileishmanial activity against Leishmania donovani promastigotes	ChEMBL.	21665468
IC90 (functional)	= 33 ug ml-1	Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs by Alamar blue assay	ChEMBL.	17976995
IC90 (functional)	= 33 ug ml-1	Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs by Alamar blue assay	ChEMBL.	17976995
MIC (functional)	= 5 ug ml-1	Antibacterial activity against methicillin-resistant Staphylococcus aureus	ChEMBL.	17976995

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Leishmania donovani	ChEMBL23	17976995

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: CHEMBL261152

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 515345