TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 366.836 | Formula: C19H23ClO5
H donors: 1 H acceptors: 3 LogP: 4.25 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2/C=C\CCCC(=O)C[C@@H](C[C@@H](OC(=O)c2c(c1)O)C)Cl
InChi: 1S/C19H23ClO5/c1-12-8-14(20)10-15(21)7-5-3-4-6-13-9-16(24-2)11-17(22)18(13)19(23)25-12/h4,6,9,11-12,14,22H,3,5,7-8,10H2,1-2H3/b6-4-/t12-,14+/m0/s1
InChiKey: HEECBHPHEJLGSX-MDUKQBBOSA-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	fms-related tyrosine kinase 3	Starlite/ChEMBL	References
Homo sapiens	platelet-derived growth factor receptor, alpha polypeptide	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	cell adhesion molecule	0.0402	0.4113	0.4955
Echinococcus granulosus	Netrin receptor DCC	0.0254	0.0637	0.0055
Echinococcus granulosus	neuroglian	0.0324	0.2285	0.1806
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0402	0.4113	0.594
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0637	0.0087
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0326	0.2337	0.2888
Loa Loa (eye worm)	myotactin form A	0.0254	0.0637	0.0087
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0254	0.0637	0.5
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0251	0.0585	0.0705
Schistosoma mansoni	titin	0.0326	0.2337	0.2815
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0326	0.2337	0.2888
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0402	0.4113	0.3747
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0326	0.2337	0.186
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0402	0.4113	0.3747
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0329	0.2413	0.1941
Schistosoma mansoni	factor for adipocyte differentiation	0.0254	0.0637	0.0767
Schistosoma mansoni	titin	0.0326	0.2337	0.2815
Echinococcus multilocularis	neuroglian	0.0324	0.2285	0.1806
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0405	0.4187	0.6031
Echinococcus granulosus	neuroglian	0.0402	0.4113	0.3747
Loa Loa (eye worm)	CAMK protein kinase	0.0326	0.2337	0.295
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0637	0.0087
Echinococcus multilocularis	anosmin 1	0.0254	0.0637	0.0055
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0251	0.0585	0.0705
Echinococcus multilocularis	transfer RNA-Phe	0.0326	0.2337	0.186
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0402	0.4113	0.5905
Loa Loa (eye worm)	UNCoordinated family member	0.0254	0.0637	0.0087
Echinococcus granulosus	nephrin	0.0326	0.2337	0.186
Echinococcus multilocularis	anosmin 1	0.0254	0.0637	0.0055
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0254	0.0637	0.0767
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0637	0.0087
Echinococcus granulosus	roundabout 2	0.0402	0.4113	0.3747
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0637	0.0087
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0254	0.0637	0.5
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0331	0.2462	0.1994
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0329	0.2413	0.3078
Schistosoma mansoni	factor for adipocyte differentiation	0.0254	0.0637	0.0767
Echinococcus granulosus	anosmin 1	0.0254	0.0637	0.0055
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0326	0.2337	0.2888
Loa Loa (eye worm)	hypothetical protein	0.0505	0.6524	1
Brugia malayi	hypothetical protein	0.0505	0.6524	1
Echinococcus granulosus	titin	0.0326	0.2337	0.186
Echinococcus granulosus	Fibronectin type III domain containing protein	0.0254	0.0637	0.0055
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0405	0.4187	0.6065
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0637	0.0087
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0254	0.0637	0.0087
Schistosoma mansoni	cell adhesion molecule	0.0326	0.2337	0.2815
Echinococcus granulosus	cell adhesion molecule	0.0254	0.0637	0.0055
Schistosoma mansoni	cell adhesion molecule	0.0581	0.83	1
Echinococcus granulosus	titin	0.0326	0.2337	0.186
Schistosoma mansoni	vesicular amine transporter	0.0251	0.0585	0.0705
Schistosoma mansoni	hypothetical protein	0.0254	0.0637	0.0767
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0637	0.0087
Loa Loa (eye worm)	projectin	0.0326	0.2337	0.295
Schistosoma mansoni	tripartite motif protein trim9	0.0254	0.0637	0.0767
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0637	0.0087
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0402	0.4113	0.5905
Echinococcus multilocularis	usherin	0.0254	0.0637	0.0055
Echinococcus granulosus	EG95	0.0254	0.0637	0.0055
Loa Loa (eye worm)	hypothetical protein	0.04	0.4061	0.5854
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0254	0.0637	0.0087
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0402	0.4113	0.3747
Echinococcus granulosus	G1Y162 protein	0.0254	0.0637	0.0055
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0254	0.0637	0.0055
Leishmania major	hypothetical protein, conserved	0.0254	0.0637	0.5
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0402	0.4113	0.3747
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0326	0.2337	0.2888
Schistosoma mansoni	neuroglian	0.0402	0.4113	0.4955
Echinococcus multilocularis	fibronectin type III domain-containing protein	0.0254	0.0637	0.0055
Echinococcus granulosus	anosmin 1	0.0254	0.0637	0.0055
Onchocerca volvulus		0.0326	0.2337	1
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0329	0.2413	0.1941
Echinococcus multilocularis	neuroglian	0.0402	0.4113	0.3747
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0637	0.0087
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0254	0.0637	0.0767
Loa Loa (eye worm)	hypothetical protein	0.0505	0.6524	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0329	0.2413	0.3017
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0637	0.0087
Echinococcus granulosus	twitchin	0.0324	0.2285	0.1806
Loa Loa (eye worm)	hypothetical protein	0.0505	0.6524	1
Schistosoma mansoni	protein tyrosine phosphatase	0.0254	0.0637	0.0767
Echinococcus multilocularis	anosmin 1	0.0254	0.0637	0.0055
Echinococcus granulosus	contactin	0.0402	0.4113	0.3747
Echinococcus multilocularis	roundabout 2	0.0402	0.4113	0.3747
Brugia malayi	Fibronectin type III domain containing protein	0.0505	0.6524	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0402	0.4113	0.4955
Schistosoma mansoni	serine/threonine protein kinase	0.0326	0.2337	0.2815
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0254	0.0637	0.0087
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0326	0.2337	0.295
Schistosoma mansoni	ephrin receptor	0.0331	0.2462	0.2967
Echinococcus multilocularis	Fibronectin type III domain containing protein	0.0254	0.0637	0.0055
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0326	0.2337	0.2888
Schistosoma mansoni	hemicentin	0.0326	0.2337	0.2815
Trypanosoma brucei	Fibronectin type III domain containing protein, putative	0.0254	0.0637	0.5
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0326	0.2337	0.295
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0327	0.2361	0.1887
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0402	0.4113	0.3747
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0402	0.4113	0.594
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0637	0.0087
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.0254	0.0637	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0637	0.0087
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0637	0.0087
Echinococcus granulosus	anosmin 1	0.0254	0.0637	0.0055
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0402	0.4113	0.5905
Brugia malayi	protein unc-22	0.0326	0.2337	0.2888
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0254	0.0637	0.0055
Echinococcus multilocularis	Netrin receptor DCC	0.0254	0.0637	0.0055
Trypanosoma cruzi	hypothetical protein, conserved	0.0254	0.0637	0.5
Schistosoma mansoni	hypothetical protein	0.0254	0.0637	0.0767
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0331	0.2462	0.1994
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0326	0.2337	0.2888
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0254	0.0637	0.0055
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0326	0.2337	0.2888
Schistosoma mansoni	nephrin	0.0577	0.8224	0.9908
Loa Loa (eye worm)	lethal protein 805	0.0254	0.0637	0.0087
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.0254	0.0637	0.0055
Echinococcus multilocularis	roundabout 2	0.0402	0.4113	0.3747
Onchocerca volvulus		0.0326	0.2337	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0326	0.2337	0.295
Loa Loa (eye worm)	hypothetical protein	0.04	0.4061	0.5854
Loa Loa (eye worm)	hypothetical protein	0.0402	0.4113	0.594
Echinococcus granulosus	fibronectin type III domain-containing protein	0.0254	0.0637	0.0055
Schistosoma mansoni	cell adhesion molecule	0.0326	0.2337	0.2815
Loa Loa (eye worm)	hypothetical protein	0.0326	0.2337	0.295
Schistosoma mansoni	hypothetical protein	0.0326	0.2337	0.2815
Echinococcus multilocularis	titin	0.0326	0.2337	0.186
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0637	0.0087
Schistosoma mansoni	cell adhesion molecule	0.0402	0.4113	0.4955
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0637	0.0087
Echinococcus granulosus	usherin	0.0254	0.0637	0.0055
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0505	0.6524	1
Echinococcus multilocularis	Netrin receptor DCC	0.0254	0.0637	0.0055
Echinococcus multilocularis	titin	0.0254	0.0637	0.0055
Loa Loa (eye worm)	hypothetical protein	0.0327	0.2361	0.2991
Loa Loa (eye worm)	hypothetical protein	0.0254	0.0637	0.0087
Echinococcus granulosus	Netrin receptor DCC	0.0254	0.0637	0.0055
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0254	0.0637	0.0767
Echinococcus granulosus	roundabout 2	0.0402	0.4113	0.3747
Echinococcus multilocularis	Phosphotidylinositol phosphatase PTPRQ	0.0254	0.0637	0.0055
Onchocerca volvulus		0.0326	0.2337	1
Echinococcus multilocularis	Fibronectin, type III	0.0254	0.0637	0.0055
Schistosoma mansoni	nephrin	0.0402	0.4113	0.4955
Schistosoma mansoni	titin	0.0254	0.0637	0.0767
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0326	0.2337	0.295
Loa Loa (eye worm)	hypothetical protein	0.0326	0.2337	0.295
Schistosoma mansoni	myosin-binding protein-related	0.0326	0.2337	0.2815
Schistosoma mansoni	factor for adipocyte differentiation	0.0254	0.0637	0.0767
Echinococcus multilocularis	cell adhesion molecule	0.0254	0.0637	0.0055
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0254	0.0637	0.0055
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0254	0.0637	0.0087
Echinococcus granulosus	Fibronectin type III	0.0254	0.0637	0.0055
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0254	0.0637	0.0055
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0254	0.0637	0.0767

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 8.8 uM	Antiproliferative activity against human Jurkat cells after 48 hrs by celltiter glo assay	ChEMBL.	21273066
IC50 (functional)	= 9.5 uM	Antiproliferative activity against human Jurkat cells after 24 hrs by celltiter glo assay	ChEMBL.	21273066
IC50 (binding)	= 12 uM	Inhibition of human recombinant FLT-3 kinase expressed in insect cells after 90 mins	ChEMBL.	21273066
IC50 (binding)	= 14 uM	Inhibition of human recombinant PDGFRalpha in cell free system after 60 mins	ChEMBL.	21273066
IC50 (binding)	= 82 uM	Inhibition of human recombinant VEGFR2 expressed in Sf9 cells after 60 mins	ChEMBL.	21273066
IC50 (binding)	= 100 uM	Inhibition of human recombinant c-kit kinase in cell free system after 30 mins	ChEMBL.	21273066
IC50 (binding)	> 100 uM	Inhibition of human recombinant VEGFR3 in cell free system after 90 mins	ChEMBL.	21273066

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	21273066

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: CHEMBL1668416

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 1506466