TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 428.432 | Formula: C23H24O8
H donors: 4 H acceptors: 6 LogP: 1.6 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CC1=CC2=C(Cc3c(O)c(C)c4c(c3O)C(=O)OC(C4)C)C(=O)[C@]([C@H](C2=CO1)O)(C)O
InChi: 1S/C23H24O8/c1-9-5-13-14(20(26)23(4,29)21(27)16(13)8-30-9)7-15-18(24)11(3)12-6-10(2)31-22(28)17(12)19(15)25/h5,8,10,21,24-25,27,29H,6-7H2,1-4H3/t10?,21-,23-/m0/s1
InChiKey: UJXVDLGXWVPAKY-QMVKSQMMSA-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
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.044	0.1445	0.2817
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0073	0.0107	0.0107
Schistosoma mansoni	hypothetical protein	0.0044	0.0002	0.0004
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0091	0.0174	0.0339
Loa Loa (eye worm)	hypothetical protein	0.023	0.0678	0.1322
Loa Loa (eye worm)	hypothetical protein	0.0134	0.0332	0.0646
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.1452	0.5131	1
Schistosoma mansoni	hypothetical protein	0.0082	0.0141	0.0275
Brugia malayi	PHD-finger family protein	0.0134	0.0332	0.0646
Loa Loa (eye worm)	jmjC domain-containing protein	0.0163	0.0435	0.0847
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0036	0.0071
Brugia malayi	TAR-binding protein	0.007	0.0098	0.0192
Trichomonas vaginalis	CMGC family protein kinase	0.1452	0.5131	0.5
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0098	0.0192
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.1452	0.5131	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.1452	0.5131	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0091	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0107	0.0208
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0091	0.0174	0.0174
Loa Loa (eye worm)	RNA binding protein	0.007	0.0098	0.0192
Loa Loa (eye worm)	jmjC domain-containing protein	0.0278	0.0853	0.1662
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0036	0.0071
Echinococcus multilocularis	isocitrate dehydrogenase	0.0091	0.0174	0.0174
Schistosoma mansoni	hypothetical protein	0.0157	0.0414	0.0806
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0098	0.0192
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0091	0.0174	0.0339
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.0098	0.0192
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0091	0.0174	0.0339
Toxoplasma gondii	WD domain, G-beta repeat-containing protein	0.0044	0.0002	0.0004
Brugia malayi	isocitrate dehydrogenase	0.0091	0.0174	0.0339
Toxoplasma gondii	PHD-finger domain-containing protein	0.0134	0.0332	0.0646
Trypanosoma brucei	protein kinase, putative	0.1452	0.5131	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0044	0.0002	0.0004
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.1452	0.5131	1
Schistosoma mansoni	hypothetical protein	0.0073	0.0107	0.0208
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0073	0.0107	0.0208
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.1452	0.5131	1
Echinococcus multilocularis	peregrin	0.0134	0.0332	0.0332
Schistosoma mansoni	hypothetical protein	0.0073	0.0107	0.0208
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0082	0.0141	0.0275
Entamoeba histolytica	hypothetical protein	0.0082	0.0141	0.5
Onchocerca volvulus		0.1393	0.4914	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0163	0.0435	0.0847
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.1452	0.5131	1
Brugia malayi	RNA binding protein	0.007	0.0098	0.0192
Echinococcus granulosus	geminin	0.1166	0.409	0.7972
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.044	0.1445	0.1445
Echinococcus granulosus	PHD finger protein rhinoceros	0.0134	0.0332	0.0646
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0036	0.0071
Toxoplasma gondii	PHD-finger domain-containing protein	0.0134	0.0332	0.0646
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.0098	0.0192
Echinococcus multilocularis	mitogen activated protein kinase 3	0.1452	0.5131	0.5131
Brugia malayi	Calcitonin receptor-like protein seb-1	0.023	0.0678	0.1322
Brugia malayi	hypothetical protein	0.0082	0.0141	0.0275
Echinococcus multilocularis	mitogen activated protein kinase	0.1452	0.5131	0.5131
Trichomonas vaginalis	CMGC family protein kinase	0.1452	0.5131	0.5
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.0044	0.0002	0.0004
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0134	0.0332	0.0646
Entamoeba histolytica	hypothetical protein	0.0082	0.0141	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0036	0.0071
Brugia malayi	AF-10 protein	0.0044	0.0002	0.0004
Loa Loa (eye worm)	TAR-binding protein	0.007	0.0098	0.0192
Giardia lamblia	Kinase, CMGC MAPK	0.1452	0.5131	1
Loa Loa (eye worm)	PHD-finger family protein	0.0134	0.0332	0.0646
Brugia malayi	Latrophilin receptor protein 2	0.0073	0.0107	0.0208
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0073	0.0107	0.0107
Echinococcus multilocularis	tar DNA binding protein	0.007	0.0098	0.0098
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.1452	0.5131	1
Echinococcus granulosus	mitogen activated protein kinase	0.1452	0.5131	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0098	0.0192
Plasmodium vivax	hypothetical protein, conserved	0.0134	0.0332	1
Plasmodium falciparum	conserved Plasmodium membrane protein, unknown function	0.0044	0.0002	0.006
Loa Loa (eye worm)	hypothetical protein	0.1393	0.4914	0.9578
Echinococcus granulosus	GPCR family 2	0.0073	0.0107	0.0208
Schistosoma mansoni	hypothetical protein	0.0134	0.0332	0.0646
Brugia malayi	Bromodomain containing protein	0.0134	0.0332	0.0646
Schistosoma mansoni	hypothetical protein	0.0073	0.0107	0.0208
Trypanosoma brucei	PHD-zinc-finger like domain containing protein, putative	0.0044	0.0002	0.0004
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0091	0.0174	0.5252
Brugia malayi	latrophilin 2 splice variant baaae	0.0157	0.0414	0.0806
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0036	0.0071
Echinococcus granulosus	lysine specific demethylase 5A	0.0163	0.0435	0.0847
Echinococcus multilocularis	geminin	0.1166	0.409	0.409
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0036	0.0071
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0073	0.0107	0.0208
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0091	0.0174	0.0174
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0091	0.0174	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0082	0.0141	0.0141
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0414	0.0806
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0163	0.0435	0.0847
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0091	0.0174	0.0339
Loa Loa (eye worm)	hypothetical protein	0.023	0.0681	0.1328
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.1452	0.5131	1
Plasmodium vivax	hypothetical protein, conserved	0.0044	0.0002	0.006
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0073	0.0107	0.0208
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0091	0.0174	0.0174
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0134	0.0332	0.0332
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0091	0.0174	0.0339
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.023	0.0678	0.1322
Brugia malayi	hypothetical protein	0.1393	0.4914	0.9578
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0036	0.0071
Toxoplasma gondii	isocitrate dehydrogenase	0.0091	0.0174	0.0339
Schistosoma mansoni	jumonji domain containing protein	0.035	0.1116	0.2175
Toxoplasma gondii	isocitrate dehydrogenase	0.0091	0.0174	0.0339
Brugia malayi	Isocitrate dehydrogenase	0.0091	0.0174	0.0339
Schistosoma mansoni	serine/threonine protein kinase	0.1452	0.5131	1
Trichomonas vaginalis	CMGC family protein kinase	0.1452	0.5131	0.5
Schistosoma mansoni	hypothetical protein	0.1166	0.409	0.7972
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0091	0.0174	0.5252
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0073	0.0107	0.0208
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0091	0.0174	0.0339
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0036	0.0036
Schistosoma mansoni	hypothetical protein	0.1166	0.409	0.7972
Brugia malayi	jmjC domain containing protein	0.044	0.1445	0.2817
Echinococcus granulosus	peregrin	0.0134	0.0332	0.0646
Echinococcus granulosus	jumonji domain containing protein	0.0187	0.0523	0.102
Entamoeba histolytica	hypothetical protein	0.0082	0.0141	0.5
Brugia malayi	MAP kinase sur-1	0.1452	0.5131	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0044	0.0002	0.0004
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.023	0.0678	0.1322
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.1452	0.5131	1
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0098	0.0192
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.1452	0.5131	1
Schistosoma mansoni	hypothetical protein	0.0073	0.0107	0.0208
Plasmodium falciparum	phd finger protein, putative	0.0134	0.0332	1
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0091	0.0174	0.0339
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0091	0.0174	0.0339
Brugia malayi	F/Y-rich N-terminus family protein	0.0044	0.0002	0.0004
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0036	0.0036
Echinococcus multilocularis	jumonji domain containing protein	0.0187	0.0523	0.0523
Brugia malayi	jmjC domain containing protein	0.0163	0.0435	0.0847
Echinococcus multilocularis	GPCR, family 2	0.0073	0.0107	0.0107
Schistosoma mansoni	tar DNA-binding protein	0.007	0.0098	0.0192
Echinococcus multilocularis	lysine specific demethylase 5A	0.0163	0.0435	0.0435
Entamoeba histolytica	hypothetical protein	0.0082	0.0141	0.5
Brugia malayi	PHD-finger family protein	0.0044	0.0002	0.0004
Echinococcus granulosus	tar DNA binding protein	0.007	0.0098	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0002	0.0004
Schistosoma mansoni	transcription factor LCR-F1	0.0082	0.0141	0.0275
Trichomonas vaginalis	CMGC family protein kinase	0.1452	0.5131	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)		Antileishmanial activity against Leishmania donovani by AlamarBlue assay	ChEMBL.	24387625
IC50 (functional)	= 7.1 uM	Cytotoxicity against human PC3 cells by colorimetric method	ChEMBL.	24387625
IC50 (functional)	> 58 uM	Cytotoxicity against human SF295 cells by colorimetric method	ChEMBL.	24387625
LD50 (functional)	= 21.7 uM	Antileishmanial activity against Leishmania major by AlamarBlue assay	ChEMBL.	24387625

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	24387625

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: CHEMBL3104956

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 1822045