TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 496.488 | Formula: C25H25FN4O6
H donors: 1 H acceptors: 5 LogP: 1.62 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1c(N2CCN(C(C2)c2ccccc2)C)c(F)c(c2c1n(cc(c2=O)C(=O)O)C1CC1)[N+](=O)[O-]
InChi: 1S/C25H25FN4O6/c1-27-10-11-28(13-17(27)14-6-4-3-5-7-14)22-19(26)20(30(34)35)18-21(24(22)36-2)29(15-8-9-15)12-16(23(18)31)25(32)33/h3-7,12,15,17H,8-11,13H2,1-2H3,(H,32,33)
InChiKey: ZVIOKVGCHJVQNZ-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
Schistosoma mansoni	peptidase Clp (S14 family)	0.0071	0.1031	0.1024
Brugia malayi	MH2 domain containing protein	0.0029	0.0249	0.0316
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0038	0.0402	0.3074
Echinococcus granulosus	mothers against decapentaplegic 5	0.0029	0.0249	0.0242
Brugia malayi	RNA binding protein	0.0172	0.2951	0.3745
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0038	0.0402	0.0402
Loa Loa (eye worm)	MH2 domain-containing protein	0.0432	0.7879	0.7879
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0041	0.0475	0.0468
Brugia malayi	ImpB/MucB/SamB family protein	0.0017	0.0007	0.0009
Plasmodium falciparum	importin beta, putative	0.0051	0.0657	0.5883
Echinococcus granulosus	importin subunit beta 1	0.0051	0.0657	0.065
Schistosoma mansoni	tar DNA-binding protein	0.0172	0.2951	0.2946
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0088	0.1361	0.1727
Schistosoma mansoni	smad1 5 8 and	0.0029	0.0249	0.0242
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0041	0.0475	0.0475
Loa Loa (eye worm)	hypothetical protein	0.0088	0.1361	0.1361
Echinococcus granulosus	tar DNA binding protein	0.0172	0.2951	0.2946
Echinococcus multilocularis	smad	0.0029	0.0249	0.0242
Brugia malayi	MH2 domain containing protein	0.0029	0.0249	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0657	0.0657
Trichomonas vaginalis	importin beta-1, putative	0.0041	0.0475	1
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0041	0.0475	1
Schistosoma mansoni	hypothetical protein	0.0544	1	1
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0024	0.0153	0.0328
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0071	0.1031	1
Schistosoma mansoni	tar DNA-binding protein	0.0172	0.2951	0.2946
Schistosoma mansoni	hypothetical protein	0.0028	0.022	0.0213
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0046	0.0569	1
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0038	0.0402	0.8452
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0046	0.0569	0.4744
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0038	0.0402	0.8452
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0071	0.1031	1
Schistosoma mansoni	hypothetical protein	0.0028	0.022	0.0213
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0028	0.022	0.022
Loa Loa (eye worm)	hypothetical protein	0.0028	0.022	0.022
Brugia malayi	MH2 domain containing protein	0.0432	0.7879	1
Echinococcus multilocularis	tar DNA binding protein	0.0172	0.2951	0.2946
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0071	0.1031	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0071	0.1031	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0028	0.022	0.0279
Schistosoma mansoni	tar DNA-binding protein	0.0172	0.2951	0.2946
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0071	0.1031	1
Echinococcus granulosus	smad	0.0029	0.0249	0.0242
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0038	0.0402	0.6077
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0123	0.0123
Trypanosoma cruzi	PAB1-binding protein , putative	0.0023	0.0123	0.2481
Trypanosoma cruzi	PAB1-binding protein , putative	0.0023	0.0123	0.2481
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0041	0.0475	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0046	0.0569	0.0562
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0041	0.0475	0.0603
Brugia malayi	Smad1	0.0029	0.0249	0.0316
Echinococcus granulosus	Smad4	0.0029	0.0249	0.0242
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0029	0.0249	0.0242
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0071	0.1031	0.1024
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0041	0.0475	0.0468
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0038	0.0402	1
Schistosoma mansoni	Smad4	0.0029	0.0249	0.0242
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0088	0.1361	0.1361
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0028	0.022	0.0213
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0028	0.022	0.0213
Echinococcus multilocularis	snurportin 1	0.0544	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0172	0.2951	0.2951
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0071	0.1031	1
Plasmodium vivax	importin-beta 2, putative	0.0051	0.0657	0.5883
Schistosoma mansoni	smad1 5 8 and	0.0029	0.0249	0.0242
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0028	0.022	0.0213
Toxoplasma gondii	hypothetical protein	0.0024	0.0153	0.0328
Brugia malayi	ImpB/MucB/SamB family protein	0.0017	0.0007	0.0009
Brugia malayi	MH1 domain containing protein	0.0029	0.0249	0.0316
Schistosoma mansoni	hypothetical protein	0.0028	0.022	0.0213
Loa Loa (eye worm)	MH2 domain-containing protein	0.0029	0.0249	0.0249
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0071	0.1031	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0024	0.0153	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1031	0.1031
Schistosoma mansoni	tar DNA-binding protein	0.0172	0.2951	0.2946
Loa Loa (eye worm)	TAR-binding protein	0.0172	0.2951	0.2951
Schistosoma mansoni	ran	0.0038	0.0402	0.0395
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0038	0.0402	0.0395
Schistosoma mansoni	hypothetical protein	0.006	0.0833	0.0826
Entamoeba histolytica	hypothetical protein	0.0041	0.0475	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0007	0.0007
Schistosoma mansoni	smad1 5 8 and	0.0029	0.0249	0.0242
Brugia malayi	TAR-binding protein	0.0172	0.2951	0.3745
Leishmania major	hypothetical protein, conserved	0.0023	0.0123	0.2481
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0544	1	1
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0046	0.0569	1
Schistosoma mansoni	ran	0.0038	0.0402	0.0395
Brugia malayi	Importin beta-1 subunit	0.0051	0.0657	0.0834
Toxoplasma gondii	HEAT repeat-containing protein	0.0051	0.0657	0.5883
Loa Loa (eye worm)	RNA binding protein	0.0172	0.2951	0.2951
Schistosoma mansoni	hypothetical protein	0.03	0.5366	0.5363
Brugia malayi	Probable ClpP-like protease	0.0071	0.1031	0.1308
Echinococcus granulosus	peptidase Clp S14 family	0.0046	0.0569	0.0562
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0041	0.0475	0.0468
Leishmania major	importin beta-1 subunit, putative	0.0041	0.0475	1
Schistosoma mansoni	hypothetical protein	0.03	0.5366	0.5363
Schistosoma mansoni	tar DNA-binding protein	0.0172	0.2951	0.2946
Echinococcus multilocularis	GPCR, family 2	0.0028	0.022	0.0213
Trichomonas vaginalis	ran, putative	0.0038	0.0402	0.8452
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0029	0.0249	0.0242
Brugia malayi	RNA recognition motif domain containing protein	0.0172	0.2951	0.3745
Brugia malayi	hypothetical protein	0.0023	0.0123	0.0156
Schistosoma mansoni	importin beta-1	0.0051	0.0657	0.065
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0028	0.022	0.0213
Brugia malayi	latrophilin 2 splice variant baaae	0.006	0.0833	0.1057
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0088	0.1361	0.1727
Brugia malayi	RNA, U transporter 1	0.0145	0.2437	0.3094
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0038	0.0402	0.3074
Echinococcus granulosus	geminin	0.03	0.5366	0.5363
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0028	0.022	0.0279
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0071	0.1031	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0051	0.0657	1
Echinococcus multilocularis	geminin	0.03	0.5366	0.5363
Loa Loa (eye worm)	hypothetical protein	0.006	0.0833	0.0833
Loa Loa (eye worm)	transcription factor SMAD2	0.0432	0.7879	0.7879
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0038	0.0402	0.0395
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0029	0.0249	0.0242
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0041	0.0475	0.0468
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0038	0.0402	0.3074
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0071	0.1031	0.1024
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0041	0.0475	1
Schistosoma mansoni	smad	0.0029	0.0249	0.0242
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0071	0.1031	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0041	0.0475	0.0468
Leishmania major	GTP-binding protein, putative	0.0038	0.0402	0.8452
Loa Loa (eye worm)	Smad1	0.0029	0.0249	0.0249
Trypanosoma brucei	importin beta-1 subunit, putative	0.0051	0.0657	1
Echinococcus multilocularis	importin subunit beta 1	0.0051	0.0657	0.065
Echinococcus granulosus	GPCR family 2	0.0028	0.022	0.0213
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0017	0.0007	0.0007
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0071	0.1031	0.5
Entamoeba histolytica	Ran family GTPase	0.0038	0.0402	0.8452
Brugia malayi	MH1 domain containing protein	0.0029	0.0249	0.0316
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0071	0.1031	1
Loa Loa (eye worm)	MH1 domain-containing protein	0.0029	0.0249	0.0249
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0041	0.0475	0.0468
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0038	0.0402	0.051
Schistosoma mansoni	hypothetical protein	0.0028	0.022	0.0213
Echinococcus multilocularis	Smad4	0.0029	0.0249	0.0242
Trypanosoma brucei	PAB1-binding protein , putative	0.0023	0.0123	0.1784
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0041	0.0475	0.0468
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0029	0.0249	0.0242

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	= 125.88 uM	Cytotoxicity against african green monkey Vero cells after 72 hrs by MTT assay	ChEMBL.	18078756
MIC (functional)	= 3.14 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by agar dilution method	ChEMBL.	18078756
MIC (functional)	= 3.14 uM	Antimycobacterial activity against multidrug resistant Mycobacterium tuberculosis by agar dilution method	ChEMBL.	18078756
MIC (functional)	= 3.14 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by agar dilution method	ChEMBL.	18078756
MIC (functional)	= 3.14 uM	Antimycobacterial activity against multidrug resistant Mycobacterium tuberculosis by agar dilution method	ChEMBL.	18078756
MIC (functional)	= 6.3 uM	Antimycobacterial activity against Mycobacterium smegmatis MC2 by agar dilution method	ChEMBL.	18078756

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: CHEMBL258652

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 515537