TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 607.575 | Formula: C29H32F3N3O8
H donors: 2 H acceptors: 6 LogP: -0.14 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.COCC(=O)N(C[C@H]1N[C@@]([C@@H]2[C@H]1C(=O)N(C2=O)Cc1ccccc1)(Cc1ccccc1)C(=O)OC)C
InChi: 1S/C27H31N3O6.C2HF3O2/c1-29(21(31)17-35-2)16-20-22-23(25(33)30(24(22)32)15-19-12-8-5-9-13-19)27(28-20,26(34)36-3)14-18-10-6-4-7-11-18;3-2(4,5)1(6)7/h4-13,20,22-23,28H,14-17H2,1-3H3;(H,6,7)/t20-,22+,23-,27-;/m1./s1
InChiKey: UCONESWSFQMBQN-NHBBCVBPSA-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	geminin, DNA replication inhibitor	Starlite/ChEMBL	No 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	tar DNA-binding protein	0.0662	0.5552	0.8209
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0026	0	0.5
Echinococcus multilocularis	geminin	0.0205	0.1557	0.2805
Brugia malayi	RNA recognition motif domain containing protein	0.0662	0.5552	0.5552
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0371	0.3006	0.5415
Echinococcus granulosus	GPCR family 2	0.0371	0.3006	0.5415
Brugia malayi	Latrophilin receptor protein 2	0.0371	0.3006	0.3006
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0026	0	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0662	0.5552	0.5552
Toxoplasma gondii	isocitrate dehydrogenase	0.0063	0.0323	1
Schistosoma mansoni	dep domain containing protein	0.0037	0.0093	0.0137
Echinococcus granulosus	segment polarity protein dishevelled	0.0037	0.0093	0.0167
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0063	0.0323	0.0582
Schistosoma mansoni	hypothetical protein	0.0371	0.3006	0.4445
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0026	0	0.5
Brugia malayi	RNA binding protein	0.0662	0.5552	0.5552
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0026	0	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0026	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0093	0.0093
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0371	0.3006	0.5415
Loa Loa (eye worm)	hypothetical protein	0.0371	0.3006	0.3006
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0026	0	0.5
Brugia malayi	hypothetical protein	0.0037	0.0093	0.0093
Onchocerca volvulus	Segment polarity protein dishevelled homolog	0.0037	0.0093	0.0146
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0063	0.0323	0.0582
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1171	1	1
Schistosoma mansoni	hypothetical protein	0.0205	0.1557	0.2302
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0037	0.0093	0.0093
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0752	0.6341	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0063	0.0323	0.5
Loa Loa (eye worm)	RNA binding protein	0.0662	0.5552	0.5552
Schistosoma mansoni	dishevelled	0.0037	0.0093	0.0137
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0026	0	0.5
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0063	0.0323	0.5
Brugia malayi	regulator of G-protein signaling egl-10	0.0037	0.0093	0.0093
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1171	1	1
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0026	0	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0801	0.6763	0.6763
Loa Loa (eye worm)	hypothetical protein	0.1171	1	1
Brugia malayi	Isocitrate dehydrogenase	0.0063	0.0323	0.0323
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0063	0.0323	0.0582
Loa Loa (eye worm)	transcription factor SMAD2	0.0239	0.186	0.186
Entamoeba histolytica	hypothetical protein	0.0026	0	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0662	0.5552	0.5552
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0026	0	0.5
Schistosoma mansoni	z-protein (S1r protein)	0.0037	0.0093	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0752	0.6341	0.6341
Schistosoma mansoni	tar DNA-binding protein	0.0662	0.5552	0.8209
Schistosoma mansoni	hypothetical protein	0.0205	0.1557	0.2302
Loa Loa (eye worm)	MH2 domain-containing protein	0.0239	0.186	0.186
Brugia malayi	Domain found in Dishevelled, Egl-10, and Pleckstrin family protein	0.0037	0.0093	0.0093
Schistosoma mansoni	fyve finger-containing phosphoinositide kinase fyv1	0.0037	0.0093	0.0137
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0063	0.0323	0.0582
Trichomonas vaginalis	ras GTP exchange factor, putative	0.0026	0	0.5
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0026	0	0.5
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0063	0.0323	0.5
Schistosoma mansoni	dishevelled	0.0037	0.0093	0.0137
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0371	0.3006	0.3006
Schistosoma mansoni	tar DNA-binding protein	0.0662	0.5552	0.8209
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0026	0	0.5
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0063	0.0323	1
Brugia malayi	isocitrate dehydrogenase	0.0063	0.0323	0.0323
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0063	0.0323	0.0582
Echinococcus granulosus	geminin	0.0205	0.1557	0.2805
Schistosoma mansoni	regulator of G protein signaling	0.0037	0.0093	0.0137
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0063	0.0323	1
Loa Loa (eye worm)	hypothetical protein	0.0801	0.6763	0.6763
Brugia malayi	DIX domain containing protein	0.0037	0.0093	0.0093
Echinococcus granulosus	regulator of G protein signaling 7	0.0037	0.0093	0.0167
Echinococcus multilocularis	regulator of G protein signaling 7	0.0037	0.0093	0.0167
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0371	0.3006	0.5415
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0026	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0662	0.5552	0.8209
Trichomonas vaginalis	guanine nucleotide exchange factor, putative	0.0026	0	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0371	0.3006	0.5415
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0063	0.0323	0.5
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0063	0.0323	0.0478
Echinococcus multilocularis	GPCR, family 2	0.0371	0.3006	0.5415
Echinococcus granulosus	regulator of G protein signaling 7	0.0037	0.0093	0.0167
Brugia malayi	MH2 domain containing protein	0.0239	0.186	0.186
Echinococcus granulosus	Pleckstrin G protein interacting region	0.0037	0.0093	0.0167
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0026	0	0.5
Onchocerca volvulus		0.0037	0.0093	0.0146
Schistosoma mansoni	hypothetical protein	0.0371	0.3006	0.4445
Echinococcus multilocularis	segment polarity protein dishevelled	0.0037	0.0093	0.0167
Echinococcus granulosus	segment polarity protein dishevelled	0.0037	0.0093	0.0167
Schistosoma mansoni	hypothetical protein	0.0371	0.3006	0.4445
Schistosoma mansoni	tar DNA-binding protein	0.0662	0.5552	0.8209
Schistosoma mansoni	hypothetical protein	0.0801	0.6763	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0063	0.0323	0.0582
Brugia malayi	hypothetical protein	0.0037	0.0093	0.0093
Echinococcus multilocularis	regulator of G protein signaling 7	0.0037	0.0093	0.0167
Loa Loa (eye worm)	DIX domain-containing protein	0.0037	0.0093	0.0093
Brugia malayi	N-terminal motif family protein	0.0752	0.6341	0.6341
Brugia malayi	TAR-binding protein	0.0662	0.5552	0.5552
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0063	0.0323	0.5
Echinococcus multilocularis	segment polarity protein dishevelled	0.0037	0.0093	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0093	0.0093
Echinococcus granulosus	tar DNA binding protein	0.0662	0.5552	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0063	0.0323	0.5
Schistosoma mansoni	hypothetical protein	0.0371	0.3006	0.4445
Entamoeba histolytica	Ras guanine nucleotide exchange factor, putative	0.0026	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0093	0.0093
Echinococcus multilocularis	tar DNA binding protein	0.0662	0.5552	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0371	0.3006	0.3006
Trichomonas vaginalis	ras GTP exchange factor, son of sevenless, putative	0.0026	0	0.5
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0063	0.0323	0.0323
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0037	0.0093	0.0093
Echinococcus multilocularis	Pleckstrin G protein, interacting region	0.0037	0.0093	0.0167
Toxoplasma gondii	isocitrate dehydrogenase	0.0063	0.0323	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.3264 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.3264 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	21.1923 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	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: CHEMBL1888828

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1539657