TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 565.608 | Formula: C31H33F2N3O5
H donors: 1 H acceptors: 3 LogP: 4.46 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: CO[C@H]1CN(C)C(=O)c2ccc(cc2OC[C@@H](N(C[C@@H]1C)C(=O)c1ccc(cc1)F)C)NC(=O)c1ccc(cc1)F
InChi: 1S/C31H33F2N3O5/c1-19-16-36(30(38)22-7-11-24(33)12-8-22)20(2)18-41-27-15-25(34-29(37)21-5-9-23(32)10-6-21)13-14-26(27)31(39)35(3)17-28(19)40-4/h5-15,19-20,28H,16-18H2,1-4H3,(H,34,37)/t19-,20-,28-/m0/s1
InChiKey: JMRLBNIXEXNYJG-JVAKCPTJSA-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
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0026	0.0325	0.0806
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0026	0.0325	0.0325
Loa Loa (eye worm)	carboxylesterase	0.0026	0.0325	0.0325
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17, putative	0.0104	0.271	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0325	0.0325
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0024	0.0253	0.0253
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0325	0.0325
Schistosoma mansoni	gliotactin	0.0026	0.0325	0.0325
Echinococcus multilocularis	snurportin 1	0.0342	1	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0107	0.2793	1
Brugia malayi	Carboxylesterase family protein	0.0154	0.4231	0.5514
Mycobacterium tuberculosis	Probable oxidoreductase	0.0107	0.2793	1
Schistosoma mansoni	ap endonuclease	0.0019	0.0109	0.0109
Schistosoma mansoni	thyroid hormone receptor	0.0137	0.371	0.371
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0026	0.0325	0.0325
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17	0.0021	0.0165	0.0214
Mycobacterium ulcerans	carboxylesterase, LipT	0.0026	0.0325	0.0831
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0026	0.0325	0.0325
Loa Loa (eye worm)	acetylcholinesterase 1	0.0154	0.4231	0.4231
Echinococcus multilocularis	para nitrobenzyl esterase	0.0026	0.0325	0.0325
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0024	0.0253	0.0253
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0026	0.0325	0.0325
Loa Loa (eye worm)	aminopeptidase in chromosome III	0.0021	0.0165	0.0165
Echinococcus granulosus	para nitrobenzyl esterase	0.0026	0.0325	0.0325
Echinococcus granulosus	BC026374 protein S09 family	0.0026	0.0325	0.0325
Echinococcus granulosus	neuroligin	0.0026	0.0325	0.0325
Loa Loa (eye worm)	thioredoxin reductase	0.0042	0.0818	0.0818
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0054	0.1192	0.1553
Onchocerca volvulus		0.0054	0.1192	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0512	0.1549
Loa Loa (eye worm)	glutathione reductase	0.0042	0.0818	0.0818
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0142	0.3883	0.3883
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0109	0.0142
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0026	0.0325	0.995
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0026	0.0325	0.0325
Echinococcus multilocularis	leucyl aminopeptidase	0.0021	0.0165	0.0165
Schistosoma mansoni	hypothetical protein	0.0126	0.3399	0.3399
Mycobacterium tuberculosis	Probable aminopeptidase PepB	0.0104	0.271	0.9689
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0109	0.0109
Schistosoma mansoni	PwLAP aminopeptidase (M17 family)	0.0021	0.0165	0.0165
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0154	0.4231	0.4231
Echinococcus granulosus	leucyl aminopeptidase	0.0021	0.0165	0.0165
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0109	0.0109
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0096	0.2466	0.878
Plasmodium vivax	importin-beta 2, putative	0.0032	0.0512	0.1549
Echinococcus multilocularis	neuroligin	0.0026	0.0325	0.0325
Schistosoma mansoni	hypothetical protein	0.0342	1	1
Brugia malayi	Aminopeptidase ZK353.6 in chromosome III	0.0021	0.0165	0.0215
Leishmania major	importin beta-1 subunit, putative	0.0026	0.0326	0.0836
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0043	0.0835	0.0835
Schistosoma mansoni	leucine aminopeptidase	0.0021	0.0165	0.0165
Schistosoma mansoni	ap endonuclease	0.0019	0.0109	0.0109
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17	0.0021	0.0165	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1013	0.1013
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0325	0.0325
Mycobacterium leprae	Probable cytosol aminopeptidase PepB	0.0104	0.271	0.7454
Loa Loa (eye worm)	hypothetical protein	0.0154	0.4231	0.4231
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17	0.0021	0.0165	0.0214
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0026	0.0325	0.0325
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0126	0.3399	0.3399
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0107	0.2793	1
Brugia malayi	hypothetical protein	0.0266	0.7673	1
Loa Loa (eye worm)	hypothetical protein	0.0154	0.4231	0.4231
Brugia malayi	Thioredoxin reductase	0.0042	0.0818	0.1066
Plasmodium vivax	thioredoxin reductase, putative	0.0042	0.0818	0.2725
Toxoplasma gondii	thioredoxin reductase	0.0042	0.0818	0.2725
Schistosoma mansoni	survival motor neuron protein	0.0054	0.1192	0.1192
Mycobacterium tuberculosis	Probable reductase	0.0096	0.2466	0.878
Brugia malayi	hypothetical protein	0.0026	0.0325	0.0424
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0024	0.0253	0.033
Brugia malayi	Carboxylesterase family protein	0.0026	0.0325	0.0424
Brugia malayi	Carboxylesterase family protein	0.0026	0.0325	0.0424
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0026	0.0326	0.0836
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0142	0.3883	0.3883
Toxoplasma gondii	HEAT repeat-containing protein	0.0032	0.0512	0.1549
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0325	0.0325
Trichomonas vaginalis	spcc417.12 protein, putative	0.0026	0.0325	0.995
Loa Loa (eye worm)	aminopeptidase in chromosome V	0.0021	0.0165	0.0165
Trypanosoma cruzi	metallo-peptidase, Clan MF, Family M17	0.0021	0.0165	0.0214
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0024	0.0253	0.0253
Schistosoma mansoni	thyroid hormone receptor	0.0137	0.371	0.371
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0142	0.3883	0.3883
Echinococcus multilocularis	leucyl aminopeptidase	0.0021	0.0165	0.0165
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0142	0.3883	0.3883
Echinococcus multilocularis	acetylcholinesterase	0.0154	0.4231	0.4231
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0142	0.3883	0.5061
Plasmodium falciparum	thioredoxin reductase	0.0042	0.0818	0.2725
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17	0.0021	0.0165	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0325	0.0325
Echinococcus multilocularis	acetylcholinesterase	0.0154	0.4231	0.4231
Schistosoma mansoni	ran	0.0024	0.0253	0.0253
Mycobacterium tuberculosis	Probable dehydrogenase	0.0096	0.2466	0.878
Echinococcus multilocularis	leucine aminopeptidase protein	0.0104	0.271	0.271
Leishmania major	GTP-binding protein, putative	0.0024	0.0253	0.0553
Schistosoma mansoni	hypothetical protein	0.0033	0.0544	0.0544
Loa Loa (eye worm)	hypothetical protein	0.0266	0.7673	0.7673
Trypanosoma brucei	trypanothione reductase	0.0042	0.0818	0.2725
Leishmania major	trypanothione reductase	0.0042	0.0818	0.2725
Mycobacterium ulcerans	leucyl aminopeptidase	0.0104	0.271	1
Brugia malayi	Carboxylesterase family protein	0.0026	0.0325	0.0424
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0024	0.0253	0.0553
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0126	0.3399	0.3399
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0512	0.0512
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0544	0.0544
Loa Loa (eye worm)	carboxylesterase	0.0026	0.0325	0.0325
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0024	0.0253	1
Brugia malayi	cytosol aminopeptidase	0.0021	0.0165	0.0215
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0096	0.2466	0.878
Leishmania major	cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17	0.0104	0.271	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0326	1
Brugia malayi	Aminopeptidase W07G4.4 in chromosome V	0.0021	0.0165	0.0215
Schistosoma mansoni	BC026374 protein (S09 family)	0.0026	0.0325	0.0325
Trichomonas vaginalis	importin beta-1, putative	0.0026	0.0326	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0042	0.0818	0.2725
Entamoeba histolytica	Ran family GTPase	0.0024	0.0253	0.6621
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0024	0.0253	0.0553
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0325	0.0325
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0021	0.0165	0.0215
Trypanosoma brucei	aminopeptidase, putative	0.0021	0.0165	0.0214
Echinococcus multilocularis	importin subunit beta 1	0.0032	0.0512	0.0512
Schistosoma mansoni	hypothetical protein	0.0054	0.1192	0.1192
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0137	0.371	0.371
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0026	0.0325	0.0325
Schistosoma mansoni	ran	0.0024	0.0253	0.0253
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0021	0.0165	0.0214
Echinococcus granulosus	carboxylesterase 5A	0.0154	0.4231	0.4231
Brugia malayi	Importin beta-1 subunit	0.0032	0.0512	0.0667
Trypanosoma cruzi	cytosolic leucyl aminopeptidase, putative	0.0104	0.271	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0109	0.0109
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0024	0.0253	0.0553
Toxoplasma gondii	leucyl aminopeptidase LAP	0.0104	0.271	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.1013	0.132
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0544	0.0709
Plasmodium falciparum	glutathione reductase	0.0042	0.0818	0.2725
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0026	0.0325	0.0806
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.1013	0.1013
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0104	0.271	1
Schistosoma mansoni	importin beta-1	0.0032	0.0512	0.0512
Plasmodium falciparum	importin beta, putative	0.0032	0.0512	0.1549
Plasmodium vivax	M17 leucyl aminopeptidase, putative	0.0104	0.271	1
Echinococcus granulosus	survival motor neuron protein 1	0.0266	0.7673	0.7673
Loa Loa (eye worm)	carboxylesterase	0.0154	0.4231	0.4231
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0325	0.0325
Schistosoma mansoni	acetylcholinesterase	0.0026	0.0325	0.0325
Plasmodium vivax	glutathione reductase, putative	0.0042	0.0818	0.2725
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0142	0.3883	0.3883
Echinococcus multilocularis	leucyl aminopeptidase	0.0021	0.0165	0.0165
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0026	0.0325	0.0806
Echinococcus multilocularis	carboxylesterase 5A	0.0154	0.4231	0.4231
Echinococcus granulosus	thioredoxin glutathione reductase	0.0043	0.0835	0.0835
Brugia malayi	RNA, U transporter 1	0.0091	0.232	0.3024
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0107	0.2793	1
Brugia malayi	Carboxylesterase family protein	0.0154	0.4231	0.5514
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0042	0.0818	0.264
Echinococcus granulosus	ankyrin repeat domain containing protein 17	0.0021	0.0165	0.0165
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0142	0.3883	0.3883
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0142	0.3883	0.3883
Echinococcus granulosus	leucine aminopeptidase protein	0.0104	0.271	0.271
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0024	0.0253	0.0553
Brugia malayi	Carboxylesterase family protein	0.0026	0.0325	0.0424
Plasmodium falciparum	M17 leucyl aminopeptidase	0.0104	0.271	1
Trichomonas vaginalis	ran, putative	0.0024	0.0253	0.6621
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.1013	0.132
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0024	0.0253	0.0553
Chlamydia trachomatis	cytosol aminopeptidase	0.0104	0.271	0.5
Entamoeba histolytica	hypothetical protein	0.0026	0.0326	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0026	0.0326	1
Echinococcus granulosus	acetylcholinesterase	0.0154	0.4231	0.4231
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0109	0.5
Echinococcus granulosus	leucyl aminopeptidase	0.0021	0.0165	0.0165
Echinococcus granulosus	acetylcholinesterase	0.0154	0.4231	0.4231
Brugia malayi	glutathione reductase	0.0042	0.0818	0.1066
Echinococcus granulosus	importin subunit beta 1	0.0032	0.0512	0.0512
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0096	0.2466	0.878
Echinococcus multilocularis	survival motor neuron protein 1	0.0266	0.7673	0.7673
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0142	0.3883	0.3883
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0096	0.2466	0.878
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0342	1	1
Trypanosoma brucei	metallo-peptidase, Clan MF, Family M17	0.0021	0.0165	0.0214
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0024	0.0253	0.0553
Trypanosoma brucei	importin beta-1 subunit, putative	0.0032	0.0512	0.1549
Wolbachia endosymbiont of Brugia malayi	leucyl aminopeptidase	0.0104	0.271	1

Activities

No activities found for this compound.

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: CHEMBL3561209

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 2089893