TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 873.663 | Formula: C44H36Cl2F6N2O6
H donors: 6 H acceptors: 6 LogP: 12.52 Rotable bonds: 9
Rule of 5 violations (Lipinski): 3
SMILES: Cc1cc2c(C(C)C)c(O)c(c(c2c(c1c1c(C)cc2c(c1O)c(/C=N/c1cc(ccc1Cl)C(F)(F)F)c(c(c2C(C)C)O)O)O)/C=N/c1cc(ccc1Cl)C(F)(F)F)O
InChi: 1S/C44H36Cl2F6N2O6/c1-17(2)31-23-11-19(5)33(39(57)35(23)25(37(55)41(31)59)15-53-29-13-21(43(47,48)49)7-9-27(29)45)34-20(6)12-24-32(18(3)4)42(60)38(56)26(36(24)40(34)58)16-54-30-14-22(44(50,51)52)8-10-28(30)46/h7-18,55-60H,1-6H3/b53-15+,54-16+
InChiKey: SNDGVCAYHRJYIV-RZVZHWBQSA-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 multilocularis	tyrosine protein kinase Btk29A	0.01	0.0657	0.0652
Loa Loa (eye worm)	hypothetical protein	0.0266	0.317	0.3133
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.0596	0.0546
Onchocerca volvulus		0.0096	0.0596	0.5
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0132	0.1138	0.1172
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.0596	0.0546
Echinococcus granulosus	TGF beta receptor type 1	0.0408	0.5306	0.5672
Echinococcus granulosus	tyrosine kinase	0.0128	0.1078	0.1106
Loa Loa (eye worm)	hypothetical protein	0.0096	0.0596	0.0546
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0088	0.0474	0.0454
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0132	0.1138	0.1172
Loa Loa (eye worm)	TK protein kinase	0.0128	0.1078	0.103
Brugia malayi	bone morphogenetic protein type 1 receptor	0.0447	0.5902	0.588
Schistosoma mansoni	tyrosine kinase	0.0096	0.0596	0.1034
Brugia malayi	Protein kinase domain containing protein	0.0096	0.0596	0.0546
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.0596	0.0546
Echinococcus granulosus	activin receptor type	0.0674	0.9315	1
Schistosoma mansoni	protein kinase	0.0408	0.5306	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0132	0.1138	0.1172
Schistosoma mansoni	tyrosine kinase	0.01	0.0657	0.115
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.01	0.0657	0.0652
Loa Loa (eye worm)	TKL/STKR/TYPE2 protein kinase	0.0267	0.3177	0.3141
Brugia malayi	SRC-1	0.0132	0.1138	0.1091
Echinococcus granulosus	c src tyrosine kinase	0.01	0.0657	0.0652
Schistosoma mansoni	protein kinase	0.0352	0.4467	0.8402
Brugia malayi	SH2 domain containing protein	0.0096	0.0596	0.0546
Brugia malayi	SH2 domain containing protein	0.0096	0.0596	0.0546
Loa Loa (eye worm)	TKL/STKR/TYPE1 protein kinase	0.0719	1	1
Brugia malayi	Protein kinase domain containing protein	0.0096	0.0596	0.0546
Brugia malayi	Protein kinase domain containing protein	0.0096	0.0596	0.0546
Schistosoma mansoni	tyrosine kinase	0.01	0.0657	0.115
Echinococcus multilocularis	tyrosine protein kinase shark	0.0096	0.0596	0.0587
Brugia malayi	Protein kinase domain containing protein	0.0096	0.0596	0.0546
Brugia malayi	protein-tyrosine kinase	0.0128	0.1078	0.103
Loa Loa (eye worm)	SRC-1	0.0132	0.1138	0.1091
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.0596	0.0546
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0128	0.1078	0.1106
Echinococcus multilocularis	TGF beta receptor type 1	0.0408	0.5306	0.5672
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0132	0.1138	0.1172
Brugia malayi	protein C17H12.11	0.0266	0.317	0.3133
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0132	0.1138	0.1172
Echinococcus multilocularis	c src tyrosine kinase	0.01	0.0657	0.0652
Echinococcus granulosus	tyrosine kinase	0.0096	0.0596	0.0587
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0132	0.1138	0.1172
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0132	0.1138	0.1172
Onchocerca volvulus		0.0096	0.0596	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.0596	0.0546
Onchocerca volvulus		0.0096	0.0596	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0132	0.1138	0.1172
Echinococcus multilocularis	activin receptor type	0.0674	0.9315	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0132	0.1138	0.1172
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0096	0.0596	0.0587
Loa Loa (eye worm)	TK protein kinase	0.0072	0.0234	0.0182
Brugia malayi	hypothetical protein	0.0266	0.317	0.3133
Onchocerca volvulus		0.0096	0.0596	0.5
Loa Loa (eye worm)	TK/ABL protein kinase	0.0096	0.0596	0.0546
Brugia malayi	Tyrosine-protein kinase abl-1	0.01	0.0657	0.0607
Schistosoma mansoni	tyrosine kinase	0.0096	0.0596	0.1034
Schistosoma mansoni	tyrosine kinase	0.0132	0.1138	0.2066
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0132	0.1138	0.1172
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0132	0.1138	0.1172
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0128	0.1078	0.1106
Echinococcus granulosus	tyrosine protein kinase shark	0.0096	0.0596	0.0587
Echinococcus granulosus	tyrosine protein kinase Srms	0.0096	0.0596	0.0587
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0096	0.0596	1
Loa Loa (eye worm)	TKL/STKR/TYPE1 protein kinase	0.0447	0.5902	0.588
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0132	0.1138	0.1172
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.0596	0.0546
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0096	0.0596	0.0587
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0072	0.0234	0.0196
Schistosoma mansoni	tyrosine kinase	0.0132	0.1138	0.2066
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0132	0.1138	0.1172
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.0596	0.0546
Brugia malayi	Protein kinase domain containing protein	0.0096	0.0596	0.0546
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0132	0.1146	0.118
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0128	0.1078	0.1106
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0128	0.1078	0.1106
Entamoeba histolytica	protein kinase, putative	0.0072	0.0234	0.3927
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0096	0.0596	0.0587
Echinococcus granulosus	tyrosine protein kinase HCK	0.0072	0.0234	0.0196
Echinococcus multilocularis	tyrosine kinase	0.0096	0.0596	0.0587
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0096	0.0596	0.0587
Onchocerca volvulus		0.0096	0.0596	0.5
Echinococcus granulosus	tyrosine protein kinase Blk	0.0128	0.1078	0.1106
Brugia malayi	hypothetical protein	0.0096	0.0596	0.0546
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0132	0.1138	0.1172
Echinococcus multilocularis	serine:threonine protein kinase receptor R3	0.0313	0.387	0.4122
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.0596	0.0546
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0132	0.1138	0.1172
Echinococcus granulosus	TGF-beta receptor type-1	0.0408	0.5306	0.5672
Onchocerca volvulus		0.0096	0.0596	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.0596	0.0546
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0088	0.0474	0.0454
Echinococcus multilocularis	tyrosine protein kinase Abl	0.01	0.0657	0.0652
Loa Loa (eye worm)	TK/FER protein kinase	0.0096	0.0596	0.0546
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0132	0.1138	0.1172
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.01	0.0657	0.115

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.78	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.628	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.603	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.57	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.52	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.484	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.309	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.238	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.232	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1976157

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1591912