TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 534.042 | Formula: C31H32ClNO5
H donors: 0 H acceptors: 0 LogP: 6.83 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc2c(cc1OC(C)C)CCn1c2c(c2cc(OC)c(c(c2)OC)OC)c(c1)c1ccc(cc1)Cl
InChi: 1S/C31H32ClNO5/c1-18(2)38-26-13-20-11-12-33-17-24(19-7-9-22(32)10-8-19)29(30(33)23(20)16-25(26)34-3)21-14-27(35-4)31(37-6)28(15-21)36-5/h7-10,13-18H,11-12H2,1-6H3
InChiKey: MDKVEQZRGVJJBH-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

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
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.3469	0.5708
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0074	0.6076	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0074	0.6076	1
Echinococcus granulosus	GPCR family 2	0.0015	0.0687	0.113
Loa Loa (eye worm)	hypothetical protein	0.0049	0.375	0.375
Brugia malayi	TAR-binding protein	0.0062	0.4963	0.4963
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.1004	0.1004
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.3469	0.5708
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.1004	0.1652
Schistosoma mansoni	hypothetical protein	0.0015	0.0687	0.113
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0687	0.0687
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.3469	0.3469
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.1004	0.0959
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1004	0.0959
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.1004	0.0959
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.1004	0.0959
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.1004	0.1652
Giardia lamblia	DINP protein human, muc B family	0.0019	0.1004	0.5
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0074	0.6076	0.5
Loa Loa (eye worm)	RNA binding protein	0.0062	0.4963	0.4963
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1004	0.0959
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0687	0.0687
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.4963	0.8167
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1004	0.0959
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.3469	0.3469
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.4963	0.4963
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0067	0.5363	0.5
Echinococcus multilocularis	dna polymerase eta	0.0019	0.1004	0.1652
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1004	0.0959
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.3469	0.5708
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0074	0.6076	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0687	0.113
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.375	0.375
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.2332	0.2332
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.3469	0.5708
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0687	0.113
Echinococcus granulosus	dna polymerase eta	0.0019	0.1004	0.1652
Schistosoma mansoni	inositol monophosphatase	0.0074	0.6076	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0687	0.113
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.1004	0.0959
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0687	0.0687
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.1004	0.1652
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.1004	0.1004
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0074	0.6076	1
Trypanosoma brucei	unspecified product	0.0019	0.1004	0.0959
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0074	0.6076	1
Brugia malayi	Inositol-1	0.0074	0.6076	0.6076
Schistosoma mansoni	DNA polymerase eta	0.0019	0.1004	0.1652
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.4963	0.8167
Schistosoma mansoni	inositol monophosphatase	0.0074	0.6076	1
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.4963	0.4963
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.4963	0.4963
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.4963	0.8167
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1004	0.0959
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0687	0.113
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.4963	0.8167
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0687	0.113
Echinococcus multilocularis	inositol monophosphatase 1	0.0074	0.6076	1
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0074	0.6076	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1004	0.0959
Loa Loa (eye worm)	hypothetical protein	0.0033	0.2332	0.2332
Schistosoma mansoni	hypothetical protein	0.0033	0.2332	0.3838
Brugia malayi	RNA binding protein	0.0062	0.4963	0.4963
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1004	0.0959
Loa Loa (eye worm)	hypothetical protein	0.0019	0.1004	0.1004
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0687	0.113
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0687	0.113
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.1004	0.1004
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0687	0.0687
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.4963	0.8167
Echinococcus granulosus	tar DNA binding protein	0.0062	0.4963	0.8167
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.375	0.375
Trichomonas vaginalis	inositol monophosphatase, putative	0.0074	0.6076	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.3469	0.5708
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0074	0.6076	0.5
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0067	0.5363	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.375	0.375
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1004	0.0959
Loa Loa (eye worm)	inositol-1	0.0074	0.6076	0.6076
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0074	0.6076	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1004	0.0959
Echinococcus granulosus	dna polymerase kappa	0.0019	0.1004	0.1652
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.1004	0.0959
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.3469	0.5708
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.1004	0.1652
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.1004	0.1652
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0074	0.6076	1
Echinococcus granulosus	inositol monophosphatase 1	0.0074	0.6076	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0687	0.113
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.4963	0.8167
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.3469	0.5708

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 93.6 umol/L	Antiproliferative activity against human SMMC7721 cells after 48 hrs by MTT assay	ChEMBL.	19815316
IC50 (functional)	> 93.6 umol/L	Antiproliferative activity against human A549 cells after 48 hrs by MTT assay	ChEMBL.	19815316
IC50 (functional)	> 93.6 umol/L	Antiproliferative activity against human K562 cells after 48 hrs by MTT assay	ChEMBL.	19815316
IC50 (functional)	> 93.6 umol/L	Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay	ChEMBL.	19815316
IC50 (functional)	> 93.6 umol/L	Antiproliferative activity against human SGC7901 cells after 48 hrs by MTT assay	ChEMBL.	19815316

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: CHEMBL573525

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1076121