TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 508.531 | Formula: C29H27F3N2O3
H donors: 0 H acceptors: 1 LogP: 6.77 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: C#CCOc1ccc(cc1)C12CC3CC(C1)CC(C2)(C3)C(=O)OCc1ccc(cc1)C1(N=N1)C(F)(F)F
InChi: 1S/C29H27F3N2O3/c1-2-11-36-24-9-7-22(8-10-24)26-13-20-12-21(14-26)16-27(15-20,18-26)25(35)37-17-19-3-5-23(6-4-19)28(33-34-28)29(30,31)32/h1,3-10,20-21H,11-18H2
InChiKey: VJBCOABIVIOHFJ-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
Loa Loa (eye worm)	hypothetical protein	0.0067	0.0124	0.0124
Loa Loa (eye worm)	hypothetical protein	0.011	0.0275	0.0275
Brugia malayi	hypothetical protein	0.0234	0.0705	0.0694
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0048	0.0036
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1109	0.3756	1
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.004	0.003	0.0205
Echinococcus granulosus	chromobox protein 1	0.0072	0.014	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0456	0.1482	0.1482
Echinococcus multilocularis	survival motor neuron protein 1	0.0234	0.0705	0.0694
Loa Loa (eye worm)	hypothetical protein	0.004	0.003	0.003
Brugia malayi	Heterochromatin protein 1	0.0072	0.014	0.0129
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0048	0.0048
Entamoeba histolytica	hypothetical protein	0.0073	0.0143	1
Schistosoma mansoni	lozenge	0.0057	0.009	0.0078
Schistosoma mansoni	hypothetical protein	0.0076	0.0153	0.0142
Trichomonas vaginalis	glucosylceramidase, putative	0.0306	0.0957	1
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0099	0.0087
Schistosoma mansoni	dihydrofolate reductase	0.2899	1	1
Echinococcus multilocularis	chromobox protein 1	0.0072	0.014	0.0129
Schistosoma mansoni	hypothetical protein	0.017	0.0484	0.0472
Echinococcus multilocularis	lysine specific demethylase 5A	0.0094	0.0219	0.0208
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0041	0.0115
Echinococcus multilocularis	Protein lozenge	0.0057	0.009	0.0078
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0048	0.0036
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0099	0.0174
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0034	0.0044
Echinococcus multilocularis	geminin	0.017	0.0484	0.0472
Trichomonas vaginalis	glucosylceramidase, putative	0.0201	0.059	0.6041
Loa Loa (eye worm)	jmjC domain-containing protein	0.0062	0.0106	0.0106
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0099	0.0087
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0034	0.0044
Loa Loa (eye worm)	dihydrofolate reductase	0.2899	1	1
Brugia malayi	jmjC domain containing protein	0.0094	0.0219	0.0208
Trichomonas vaginalis	glucosylceramidase, putative	0.0201	0.059	0.6041
Loa Loa (eye worm)	hypothetical protein	0.0234	0.0705	0.0705
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0073	0.0143	0.0132
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0306	0.0957	0.0957
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.2899	1	0.5
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1109	0.3756	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0048	0.0036
Echinococcus granulosus	jumonji domain containing protein	0.0042	0.0036	0.0024
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.2899	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0201	0.059	0.6041
Entamoeba histolytica	hypothetical protein	0.0073	0.0143	1
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0306	0.0957	0.0946
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0157	0.0436	0.0424
Schistosoma mansoni	jumonji domain containing protein	0.0136	0.0365	0.0354
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0048	0.0036
Loa Loa (eye worm)	hypothetical protein	0.0456	0.1482	0.1482
Echinococcus granulosus	geminin	0.017	0.0484	0.0472
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0153	0.0153
Echinococcus multilocularis	chromobox protein 1	0.0072	0.014	0.0129
Trichomonas vaginalis	chromobox protein, putative	0.0072	0.014	0.1187
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0048	0.0036
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.0041	0.0277
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.011	0.0275	0.0275
Echinococcus granulosus	chromobox protein 1	0.0072	0.014	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0156	0.0433	0.0433
Schistosoma mansoni	hypothetical protein	0.0073	0.0143	0.0132
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1109	0.3756	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.011	0.0275	0.0264
Loa Loa (eye worm)	heterochromatin protein 1	0.0072	0.014	0.014
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0056	0.0044
Trichomonas vaginalis	chromobox protein, putative	0.0072	0.014	0.1187
Trichomonas vaginalis	glucosylceramidase, putative	0.0201	0.059	0.6041
Trichomonas vaginalis	glucosylceramidase, putative	0.0306	0.0957	1
Echinococcus granulosus	transcription factor btf3	0.0041	0.0034	0.0023
Brugia malayi	Dihydrofolate reductase	0.2899	1	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0094	0.0219	0.0208
Schistosoma mansoni	transcription factor btf3	0.0041	0.0034	0.0023
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.011	0.0275	0.0264
Chlamydia trachomatis	dihydrofolate reductase	0.2899	1	0.5
Schistosoma mansoni	hypothetical protein	0.0048	0.0056	0.0044
Trichomonas vaginalis	glucosylceramidase, putative	0.0212	0.0628	0.6447
Echinococcus multilocularis	jumonji domain containing protein	0.0042	0.0036	0.0024
Trichomonas vaginalis	glucosylceramidase, putative	0.0201	0.059	0.6041
Brugia malayi	latrophilin 2 splice variant baaae	0.0076	0.0153	0.0142
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0056	0.0044
Brugia malayi	hypothetical protein	0.0156	0.0433	0.0422
Entamoeba histolytica	hypothetical protein	0.0073	0.0143	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0201	0.059	0.6041
Echinococcus granulosus	survival motor neuron protein 1	0.0234	0.0705	0.0694
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1109	0.3756	1
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.0041	0.0115
Schistosoma mansoni	hypothetical protein	0.017	0.0484	0.0472
Schistosoma mansoni	transcription factor LCR-F1	0.0073	0.0143	0.0132
Onchocerca volvulus		0.0048	0.0056	0.0379
Brugia malayi	beta-NAC-like protein	0.0041	0.0034	0.0023
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0034	0.0044
Brugia malayi	jmjC domain containing protein	0.0157	0.0436	0.0424
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0961	0.3241	0.3233
Onchocerca volvulus		0.0156	0.0433	0.2922
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0099	0.0087
Trichomonas vaginalis	glucosylceramidase, putative	0.0201	0.059	0.6041
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.2899	1	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0157	0.0436	0.0424
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0012	0.0012
Loa Loa (eye worm)	jmjC domain-containing protein	0.0094	0.0219	0.0219
Brugia malayi	chromobox protein homolog 3	0.004	0.003	0.0019
Echinococcus multilocularis	dihydrofolate reductase	0.2899	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0306	0.0957	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0306	0.0957	1
Brugia malayi	hypothetical protein	0.0456	0.1482	0.1472
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1109	0.3756	1
Echinococcus multilocularis	transcription factor btf3	0.0041	0.0034	0.0023
Loa Loa (eye worm)	runx1	0.0057	0.009	0.009
Loa Loa (eye worm)	ICD-1 protein	0.0041	0.0034	0.0034
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1109	0.3756	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0094	0.0219	0.0208
Echinococcus granulosus	dihydrofolate reductase	0.2899	1	1
Brugia malayi	hypothetical protein	0.0073	0.0143	0.0132
Onchocerca volvulus	Glucosylceramidase homolog	0.0201	0.059	0.3983
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0099	0.0174
Entamoeba histolytica	hypothetical protein	0.0073	0.0143	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0048	0.0036
Trichomonas vaginalis	glucosylceramidase, putative	0.0306	0.0957	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0048	0.0036
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0073	0.0143	0.0132
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0048	0.0036
Schistosoma mansoni	chromobox protein	0.0072	0.014	0.0129
Trichomonas vaginalis	glucosylceramidase, putative	0.0212	0.0628	0.6447
Trichomonas vaginalis	glucosylceramidase, putative	0.0306	0.0957	1
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0099	0.0087
Echinococcus granulosus	lysine specific demethylase 5A	0.0094	0.0219	0.0208
Onchocerca volvulus		0.0456	0.1482	1
Schistosoma mansoni	chromobox protein	0.0072	0.014	0.0129

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 20 uM	Inhibition of MDH2 (unknown origin) pre-incubated for 1 hr followed by malate and NAD+ addition	ChEMBL.	25356789
IC50 (binding)	> 30 uM	Inhibition of HIF-1alpha in human HCT116 cells incubated for 12 hrs under hypoxic conditions by Western blotting and HRE-luciferase reporter assay	ChEMBL.	25356789

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: CHEMBL3359146

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 948002