TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 599.591 | Formula: C32H30F5N3O3
H donors: 2 H acceptors: 3 LogP: 3.45 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.Fc1ccccc1c1cccc(c1)CNC1CCN(CC1)CC1Cn2c3c1c(F)ccc3ccc2=O
InChi: 1S/C30H29F2N3O.C2HF3O2/c31-26-7-2-1-6-25(26)22-5-3-4-20(16-22)17-33-24-12-14-34(15-13-24)18-23-19-35-28(36)11-9-21-8-10-27(32)29(23)30(21)35;3-2(4,5)1(6)7/h1-11,16,23-24,33H,12-15,17-19H2;(H,6,7)
InChiKey: WGYZDQXADKIFRO-UHFFFAOYSA-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
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0017	0.0862	1
Trichomonas vaginalis	DNA helicase recq1, putative	0.0025	0.1487	0.4145
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0351	0.0501
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0351	0.0501
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0351	0.0501
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0351	0.0447
Schistosoma mansoni	hypothetical protein	0.004	0.2613	0.3738
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0351	0.0501
Toxoplasma gondii	patched family protein	0.0006	0.0045	0.0522
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0381	0.4422
Echinococcus multilocularis	Niemann Pick C1 protein	0.0138	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0351	0.0447
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0351	0.0501
Loa Loa (eye worm)	hypothetical protein	0.001	0.0351	0.0338
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.4572	0.6625
Schistosoma mansoni	hypothetical protein	0.004	0.2613	0.3738
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.001	0.0381	0.0032
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0351	0.0501
Toxoplasma gondii	hypothetical protein	0.0006	0.0045	0.0522
Schistosoma mansoni	DNA helicase recq5	0.001	0.0381	0.0545
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0042	0.2726	0.2966
Echinococcus granulosus	bloom syndrome protein	0.0025	0.1487	0.1177
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0351	0.0501
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0351	1
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.001	0.0381	0.0032
Brugia malayi	RNA binding protein	0.0066	0.4572	0.6625
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0351	0.0501
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0351	0.0338
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0351	0.0447
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0351	0.0447
Echinococcus multilocularis	Niemann Pick C1 protein	0.0097	0.6878	0.6765
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.001	0.0381	0.0032
Toxoplasma gondii	patched family protein	0.0006	0.0045	0.0522
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.2726	0.2461
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0351	0.0447
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.061	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0351	0.0338
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0351	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0351	0.0338
Brugia malayi	nuclear receptor NHR-88	0.001	0.0351	0.0447
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0381	0.0492
Loa Loa (eye worm)	hypothetical protein	0.001	0.0351	0.0338
Loa Loa (eye worm)	hypothetical protein	0.001	0.0381	0.0372
Loa Loa (eye worm)	RecQ helicase	0.0025	0.1487	0.1595
Loa Loa (eye worm)	hypothetical protein	0.001	0.0351	0.0338
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0351	0.0447
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0351	0.0447
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0351	0.0447
Brugia malayi	Bloom's syndrome protein homolog	0.0025	0.1487	0.211
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.2726	0.2461
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0351	0.0338
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0381	0.4422
Echinococcus granulosus	expressed conserved protein	0.0091	0.6437	0.6308
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0022	0.1258	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0097	0.6878	1
Schistosoma mansoni	patched 1	0.0042	0.2726	0.3899
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0351	0.0447
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.4572	0.6541
Toxoplasma gondii	patched family protein	0.0006	0.0045	0.0522
Brugia malayi	steroid hormone receptor	0.001	0.0351	0.0447
Echinococcus multilocularis	bloom syndrome protein	0.0025	0.1487	0.1177
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0351	0.0501
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.4572	0.501
Brugia malayi	TAR-binding protein	0.0066	0.4572	0.6625
Schistosoma mansoni	hypothetical protein	0.004	0.2613	0.3738
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0351	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0351	0.0501
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0351	0.0447
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0351	0.0338
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.001	0.0381	0.0032
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0351	0.0338
Loa Loa (eye worm)	hypothetical protein	0.001	0.0351	0.0338
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.001	0.0381	0.0372
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0098	0.6991	1
Echinococcus multilocularis	expressed conserved protein	0.0091	0.6437	0.6308
Brugia malayi	Niemann-Pick C1 protein precursor	0.0097	0.6878	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.4572	0.6541
Schistosoma mansoni	hypothetical protein	0.004	0.2613	0.3738
Trichomonas vaginalis	DNA helicase recq, putative	0.0025	0.1487	0.4145
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.4572	0.6541
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.2726	0.2461
Schistosoma mansoni	coup transcription factor	0.001	0.0351	0.0501
Brugia malayi	CHE-14 protein	0.0042	0.2726	0.3923
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0351	0.0447
Loa Loa (eye worm)	hypothetical protein	0.0051	0.3428	0.3744
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.061	0.5
Onchocerca volvulus		0.001	0.0351	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0351	0.0447
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0351	0.0338
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0381	0.0492
Loa Loa (eye worm)	hypothetical protein	0.0042	0.2726	0.2966
Schistosoma mansoni	blooms syndrome DNA helicase	0.002	0.1091	0.156
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0351	0.0501
Toxoplasma gondii	patched family protein	0.0006	0.0045	0.0522
Brugia malayi	nuclear hormone receptor	0.001	0.0351	0.0447
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0017	0.0877	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0351	0.0338
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0351	0.0447
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0351	0.0501
Loa Loa (eye worm)	RNA binding protein	0.0066	0.4572	0.501
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0351	0.0447
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.4572	0.6541
Brugia malayi	ecdysteroid receptor	0.001	0.0351	0.0447
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.001	0.0381	0.2771
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.2726	1
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.4572	0.4375
Loa Loa (eye worm)	hypothetical protein	0.001	0.0351	0.0338
Echinococcus multilocularis	protein dispatched 1	0.0047	0.3167	0.2918
Echinococcus granulosus	tar DNA binding protein	0.0066	0.4572	0.4375
Schistosoma mansoni	DNA helicase recq1	0.001	0.0381	0.0545
Loa Loa (eye worm)	hypothetical protein	0.001	0.0351	0.0338
Echinococcus granulosus	Niemann Pick C1 protein	0.0097	0.6878	0.6765
Echinococcus multilocularis	protein patched	0.0042	0.2726	0.2461
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.4572	0.6541
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.4572	0.501
Giardia lamblia	Sgs1 DNA helicase, putative	0.001	0.0381	0.5
Loa Loa (eye worm)	hypothetical protein	0.0126	0.9082	1
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0013	0.061	0.5
Loa Loa (eye worm)	hypothetical protein	0.0097	0.6878	0.7562
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0351	0.0338
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0351	0.0447
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0351	0.0447
Entamoeba histolytica	recQ family helicase, putative	0.0013	0.061	0.0886
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0351	0.0338

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 0 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 6 %	GSK_TCMDC: Inhibition of Plasmodium falciparum Dd2 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 11.4 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 19.13 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 22.28 %	ST_JUDE_LEISH: Cytotoxicity at 2uM final concentration against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro	ChEMBL.	No reference
Inhibition (functional)	= 29 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 100 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole red blood cells, using parasite LDH activity as an index of growth. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition frequency index (IFI) (functional)	= 1.82	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= -1 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 6 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 29 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 100 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 5.96	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 1.09905 uM	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 in whole erythrocytes, using parasite LDH activity as an index of growth.	ChEMBL.	20485427

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: CHEMBL548497
Search by GSK

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 599370