TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 580.597 | Formula: C31H31F3N4O4
H donors: 3 H acceptors: 4 LogP: 3.7 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.C=CCOC(=O)N1CCC(C1)CNCc1ccc(cc1)c1cccc(c1)c1nc2c([nH]1)cccc2
InChi: 1S/C29H30N4O2.C2HF3O2/c1-2-16-35-29(34)33-15-14-22(20-33)19-30-18-21-10-12-23(13-11-21)24-6-5-7-25(17-24)28-31-26-8-3-4-9-27(26)32-28;3-2(4,5)1(6)7/h2-13,17,22,30H,1,14-16,18-20H2,(H,31,32);(H,6,7)
InChiKey: KOERTJGXZWVPGV-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
Plasmodium falciparum	phd finger protein, putative	0.0028	0.0379	0.0632
Trypanosoma brucei	GMP reductase	0.0198	0.5721	0.5
Onchocerca volvulus	Alhambra homolog	0.0028	0.0379	0.0255
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.5852	0.7916
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0213	0.0322
Trypanosoma cruzi	GMP reductase	0.0198	0.5721	0.5
Plasmodium vivax	SET domain protein, putative	0.0029	0.0401	0.067
Echinococcus multilocularis	jumonji domain containing protein	0.0039	0.0728	0.0363
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.0198	0.5721	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.1481	0.1973
Onchocerca volvulus		0.023	0.6731	1
Loa Loa (eye worm)	PHD-finger family protein	0.0028	0.0379	0.0476
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0401	0.0022
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0401	0.0022
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0213	0.5
Onchocerca volvulus		0.0029	0.0401	0.0288
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.003	0.5
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0198	0.5721	0.5
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.003	0.0052
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0213	0.0322
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0567	0.0195
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1481	0.1145
Plasmodium vivax	hypothetical protein, conserved	0.0028	0.0379	0.0632
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0093	0.2408	0.2108
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.0567	0.0195
Trypanosoma brucei	inosine-5'-monophosphate dehydrogenase	0.0198	0.5721	0.5
Mycobacterium leprae	PROBABLE INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE GUAB1(IMP DEHYDROGENASE) (IMPDH) (IMPD)	0.009	0.2327	0.3839
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0213	0.0249
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.7384	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1016	0.1341
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.009	0.2327	0.4037
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.0198	0.5721	0.768
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1481	0.1145
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0213	0.5
Leishmania major	inosine-5-monophosphate dehydrogenase	0.0198	0.5721	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0401	0.0022
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0108	0.2881	0.5037
Toxoplasma gondii	IMP dehydrogenas	0.0198	0.5721	1
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.0198	0.5721	0.5557
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.1329	0.1766
Schistosoma mansoni	jumonji domain containing protein	0.0074	0.1807	0.1484
Brugia malayi	Pre-SET motif family protein	0.0029	0.0401	0.0262
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.4948	0.1027
Echinococcus multilocularis	geminin	0.0334	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0173	0.4948	0.1027
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0213	0.0322
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.1481	0.1973
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0401	0.0022
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0251	0.7384	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0213	0.0322
Brugia malayi	PHD-finger family protein	0.0028	0.0379	0.0232
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena	0.0108	0.2881	0.4845
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1481	0.1145
Brugia malayi	RNA binding protein	0.0063	0.1481	0.1768
Echinococcus granulosus	tar DNA binding protein	0.0063	0.1481	0.1156
Trichomonas vaginalis	set domain proteins, putative	0.023	0.6731	0.7593
Loa Loa (eye worm)	RNA binding protein	0.0063	0.1481	0.1973
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0085	0.2174	0.2734
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0379	0.0476
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.7384	1
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.0198	0.5721	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0213	0.0372
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0213	0.0372
Brugia malayi	inosine-5'-monophosphate dehydrogenase	0.0085	0.2174	0.2734
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.0198	0.5721	1
Onchocerca volvulus	Putative GMP reductase	0.0085	0.2174	0.3008
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0567	0.0195
Brugia malayi	TAR-binding protein	0.0063	0.1481	0.1768
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0213	0.0322
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0401	0.0505
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.0198	0.5721	0.5552
Loa Loa (eye worm)	GMP reductase	0.0085	0.2174	0.2915
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0401	0.0022
Onchocerca volvulus	Glucosylceramidase homolog	0.0165	0.4669	0.6837
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.0198	0.5721	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0034	0.0567	0.0731
Giardia lamblia	PHD finger protein 15	0.0028	0.0379	0.5
Brugia malayi	Bromodomain containing protein	0.0028	0.0379	0.0232
Loa Loa (eye worm)	IMP dehydrogenase 1	0.0198	0.5721	0.7738
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0401	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0213	0.0249
Leishmania major	guanosine monophosphate reductase	0.0198	0.5721	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.7384	1
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.1481	0.1145
Plasmodium falciparum	inosine-5'-monophosphate dehydrogenase	0.0193	0.5567	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0213	0.0322
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0401	0.004
Mycobacterium ulcerans	inosine 5-monophosphate dehydrogenase	0.0193	0.5567	0.973
Echinococcus granulosus	PHD finger protein rhinoceros	0.0028	0.0379	0.0013
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0093	0.2408	0.2118
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0251	0.7384	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0213	0.0249
Echinococcus granulosus	lysine specific demethylase 5A	0.0034	0.0567	0.0207
Brugia malayi	jmjC domain containing protein	0.0093	0.2408	0.306
Plasmodium vivax	inosine-5'-monophosphate dehydrogenase, putative	0.0193	0.5567	1
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0198	0.5721	0.5
Echinococcus granulosus	peregrin	0.0028	0.0379	0.0013
Schistosoma mansoni	hypothetical protein	0.0334	1	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0401	0.0035
Trypanosoma cruzi	GMP reductase	0.0198	0.5721	0.5
Echinococcus granulosus	jumonji domain containing protein	0.0039	0.0728	0.0375
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.1481	0.1768
Brugia malayi	jmjC domain containing protein	0.0034	0.0567	0.0494
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.7384	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1481	0.1145
Schistosoma mansoni	hypothetical protein	0.0334	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.7384	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.1481	0.1145
Trypanosoma cruzi	inosine-5'-monophosphate dehydrogenase, putative	0.0198	0.5721	0.5
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0213	0.0322
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.0198	0.5721	0.5552
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0213	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0251	0.7384	1
Brugia malayi	Pre-SET motif family protein	0.0202	0.5852	0.7863
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0213	0.0322
Brugia malayi	GMP reductase	0.0085	0.2174	0.2734

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 1.73 %	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)	= 2 %	GSK_TCMDC: Inhibition of Plasmodium falciparum 3D7 LDH activity, using an LDH reporter assay. Test compounds present at 2uM	ChEMBL.	20485427
Inhibition (functional)	= 3.24 %	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)	= 3.33 %	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)	= 39 %	GSK_TCMDC: Percent inhibition of human HepG2 cell line. Test compounds present at 10uM.	ChEMBL.	20485427
Inhibition (functional)	= 50 %	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)	= 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)	= 3.88	Inhibition Frequency Index (IFI)	GSK.	20485427
Percent growth inhibition (functional)	= 2 %	Percent inhibition of P. falciparum lactate dehydrogenase activity (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 39 %	Percent inhibition of HepG2 growth (at 10 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 50 %	Percent inhibition of P. falciparum Dd2 growth (at 2 uM)	GSK.	20485427
Percent growth inhibition (functional)	= 100 %	Percent inhibition of P. falciparum 3D7 growth (at 2 uM)	GSK.	20485427
XC50 (functional)	= 6.59	XC50 determination of P. falciparum 3D7 growth	GSK.	20485427
XC50 (functional)	= 0.25457 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: CHEMBL530940
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 593821