TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 462.559 | Formula: C27H31FN4O2
H donors: 1 H acceptors: 3 LogP: 4.92 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: Fc1cccc(c1)N(C(c1ccccc1C)C(=O)NC1CCCCC1)C(=O)Cn1ccnc1C
InChi: 1S/C27H31FN4O2/c1-19-9-6-7-14-24(19)26(27(34)30-22-11-4-3-5-12-22)32(23-13-8-10-21(28)17-23)25(33)18-31-16-15-29-20(31)2/h6-10,13-17,22,26H,3-5,11-12,18H2,1-2H3,(H,30,34)
InChiKey: FNYGWXSATBUBER-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
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0223	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0199	0.0199
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.1324	0.6907	0.5
Echinococcus granulosus	calpain 7 C02 family	0.0019	0.0066	0.2091
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0019	0.0615
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.1914	1	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0063	0.0298	0.9464
Brugia malayi	calpain family protein 1	0.0063	0.0298	0.0298
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0019	0.0019
Schistosoma mansoni	coup transcription factor	0.001	0.0019	0.0615
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0048	0.1538
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0048	0.0048
Toxoplasma gondii	hypothetical protein	0.0009	0.0013	0.5
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0009	0.0013	0.0416
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0019	0.0019
Schistosoma mansoni	z-protein (S1r protein)	0.0009	0.0013	0.0416
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1914	1	1
Echinococcus multilocularis	hypothetical protein	0.0019	0.0066	0.2091
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0013	0.0416
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0048	0.0048
Schistosoma mansoni	hypothetical protein	0.0015	0.0048	0.1538
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0019	0.0615
Loa Loa (eye worm)	hypothetical protein	0.001	0.0019	0.0019
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0019	0.0615
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0019	0.0615
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0019	0.0019
Loa Loa (eye worm)	calpain	0.0019	0.0066	0.0066
Brugia malayi	calpain family protein 1	0.0063	0.0298	0.0298
Loa Loa (eye worm)	hypothetical protein	0.001	0.0019	0.0019
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0019	0.0615
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0048	0.0048
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0019	0.0019
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0019	0.0019
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0048	0.1538
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0202	0.6421
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0066	0.0215
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0019	0.0019
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1914	1	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0298	0.0298
Schistosoma mansoni	hypothetical protein	0.0015	0.0048	0.1538
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0066	0.0215
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0019	0.0066	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0013	0.0013
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0019	0.0019
Echinococcus granulosus	GPCR family 2	0.0015	0.0048	0.1538
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0202	0.6421
Echinococcus multilocularis	calpain 5	0.0019	0.0066	0.2091
Schistosoma mansoni	calpain-7 (C02 family)	0.0019	0.0066	0.2091
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1914	1	1
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0013	0.0013
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.059	0.306	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0019	0.0019
Schistosoma mansoni	calpain C (C02 family)	0.0019	0.0066	0.2091
Onchocerca volvulus		0.0009	0.0013	0.0013
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0019	0.0615
Onchocerca volvulus		0.0044	0.0199	0.0199
Onchocerca volvulus	Bile acid receptor homolog	0.001	0.0019	0.0019
Brugia malayi	calpain 5	0.0019	0.0066	0.0066
Plasmodium vivax	calpain, putative	0.0019	0.0066	0.5
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0019	0.0066	0.0215
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0019	0.0019
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0223	0.0223
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.1914	1	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.0142	0.452
Echinococcus multilocularis	calpain A	0.0066	0.0315	1
Loa Loa (eye worm)	hypothetical protein	0.001	0.0019	0.0019
Echinococcus granulosus	calpain	0.0019	0.0066	0.2091
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1914	1	1
Echinococcus multilocularis	calpain family protein 1, d	0.0044	0.0199	0.6341
Loa Loa (eye worm)	hypothetical protein	0.001	0.0019	0.0019
Schistosoma mansoni	dep domain containing protein	0.0009	0.0013	0.0416
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0009	0.0013	0.0013
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0048	0.1538
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0066	0.0215
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0223	0.0223
Trypanosoma cruzi	calpain cysteine peptidase, putative	0.0019	0.0066	0.0215
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0019	0.0615
Loa Loa (eye worm)	hypothetical protein	0.001	0.0019	0.0019
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0019	0.0019
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0019	0.0019
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0013	0.0013
Schistosoma mansoni	dishevelled	0.0009	0.0013	0.0416
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0019	0.0615
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0019	0.0615
Loa Loa (eye worm)	calpain 5	0.0019	0.0066	0.0066
Schistosoma mansoni	calpain-7 (C02 family)	0.0019	0.0066	0.2091
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0019	0.0615
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0019	0.0615
Trypanosoma cruzi	kinesin, putative	0.0019	0.0066	0.0215
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0142	0.0142
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0013	0.0416
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0013	0.0416
Trypanosoma cruzi	hypothetical protein, conserved	0.059	0.306	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0019	0.0615
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0019	0.0615
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0019	0.0615
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0009	0.0013	0.0416
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0202	0.6421
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0019	0.0019
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0019	0.0615
Leishmania major	hypothetical protein, conserved	0.059	0.306	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0202	0.6421
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0066	0.0315	1
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0019	0.0615
Trypanosoma cruzi	kinesin, putative	0.0019	0.0066	0.0215
Echinococcus granulosus	calpain 5	0.0019	0.0066	0.2091
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0019	0.0066	0.0215
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0066	0.0315	1
Brugia malayi	nuclear receptor NHR-88	0.001	0.0019	0.0019
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0048	0.1538
Trypanosoma cruzi	cysteine peptidase, Clan CA, family C2, putative	0.0019	0.0066	0.0215
Schistosoma mansoni	dishevelled	0.0009	0.0013	0.0416
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0019	0.0615
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0019	0.0615
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0019	0.0019
Entamoeba histolytica	protein kinase, putative	0.0019	0.0066	0.0066
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0177	0.0893	0.0893
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0019	0.0615
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0009	0.0013	0.0013
Schistosoma mansoni	Mername-AA248 (C02 family)	0.0019	0.0066	0.2091
Brugia malayi	hypothetical protein	0.0009	0.0013	0.0013
Onchocerca volvulus	Protein ultraspiracle homolog	0.001	0.0019	0.0019
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0019	0.0019
Trypanosoma cruzi	hypothetical protein, conserved	0.059	0.306	1
Loa Loa (eye worm)	DIX domain-containing protein	0.0009	0.0013	0.0013
Schistosoma mansoni	calpain (C02 family)	0.0019	0.0066	0.2091
Loa Loa (eye worm)	hypothetical protein	0.001	0.0019	0.0019
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0013	0.0416
Echinococcus granulosus	regulator of G protein signaling 7	0.0009	0.0013	0.0416
Echinococcus granulosus	segment polarity protein dishevelled	0.0009	0.0013	0.0416
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0202	0.6421
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0019	0.0019
Schistosoma mansoni	hypothetical protein	0.0015	0.0048	0.1538
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0019	0.0615
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0223	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0177	0.0893	0.0893
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0019	0.0019
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0019	0.0615
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0019	0.0615
Loa Loa (eye worm)	hypothetical protein	0.0063	0.0298	0.0298
Brugia malayi	steroid hormone receptor	0.001	0.0019	0.0019
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0048	0.1538
Brugia malayi	DIX domain containing protein	0.0009	0.0013	0.0013
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0202	0.6421
Brugia malayi	regulator of G-protein signaling egl-10	0.0009	0.0013	0.0013
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0142	0.0142
Echinococcus multilocularis	calpain 7 (C02 family)	0.0019	0.0066	0.2091
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1914	1	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.059	0.306	0.306
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0199	0.0199
Schistosoma mansoni	hypothetical protein	0.0015	0.0048	0.1538
Brugia malayi	nuclear hormone receptor	0.001	0.0019	0.0019
Brugia malayi	calpain 7	0.0019	0.0066	0.0066
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0019	0.0615
Loa Loa (eye worm)	hypothetical protein	0.001	0.0019	0.0019
Loa Loa (eye worm)	calpain family protein 1	0.0063	0.0298	0.0298
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0019	0.0019
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0066	0.0315	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0019	0.0615
Loa Loa (eye worm)	hypothetical protein	0.001	0.0019	0.0019
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0019	0.0615
Echinococcus granulosus	calpain A	0.0019	0.0066	0.2091
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0019	0.0019
Echinococcus multilocularis	regulator of G protein signaling 7	0.0009	0.0013	0.0416
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0019	0.0019
Onchocerca volvulus		0.1914	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0019	0.0615
Loa Loa (eye worm)	calpain family protein 1	0.0044	0.0199	0.0199
Brugia malayi	ecdysteroid receptor	0.001	0.0019	0.0019
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0019	0.0019
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1914	1	1
Schistosoma mansoni	regulator of G protein signaling	0.0009	0.0013	0.0416
Onchocerca volvulus		0.001	0.0019	0.0019
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0009	0.0013	0.0416
Entamoeba histolytica	calpain large subunit domain III containing protein	0.0019	0.0066	0.0066
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0019	0.0019
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1914	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0202	0.0202
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.1914	1	0.5
Echinococcus multilocularis	calpain	0.0019	0.0066	0.2091
Echinococcus multilocularis	segment polarity protein dishevelled	0.0009	0.0013	0.0416
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1914	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0019	0.0019
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0202	0.6421
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0202	0.0202
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0019	0.0019
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0066	0.0315	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.001	0.0019	0.0019
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0019	0.0066	0.0215
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0048	0.0048
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.059	0.306	0.306
Brugia malayi	N-terminal motif family protein	0.0177	0.0893	0.0893
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0019	0.0615
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0019	0.0615
Brugia malayi	hypothetical protein	0.0009	0.0013	0.0013
Trypanosoma cruzi	calpain-like cysteine peptidase, putative	0.0019	0.0066	0.0215
Echinococcus granulosus	calpain A	0.0066	0.0315	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0019	0.0615
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0019	0.0615
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0009	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0013	0.0013

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 20800 hr.ng/ml	AUC (0 to 24 hrs) in mouse at 50 mg/kg, ip	ChEMBL.	24900389
EC50 (functional)	> 50 uM	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 to 96 hrs by MTT assay	ChEMBL.	26280302
GI50 (functional)	> 20 uM	Growth inhibition of human HT1080 cells after 72 hrs by CellTiter-Glo assay	ChEMBL.	24900389
IC50 (binding)	> 100 uM	Inhibition of wild type IDH1 using DL-isocitrate as substrate by resazurin-based fluorimetric analysis	ChEMBL.	24900389

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: CHEMBL2180727

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 1719522