TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 513.622 | Formula: C28H37F2N5O2
H donors: 1 H acceptors: 3 LogP: 4.35 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: Fc1ccc(c(c1)F)C(Cn1cncn1)(CN1CCN(CC1)CCCOc1ccc(cc1)C(C)(C)C)O
InChi: 1S/C28H37F2N5O2/c1-27(2,3)22-5-8-24(9-6-22)37-16-4-11-33-12-14-34(15-13-33)18-28(36,19-35-21-31-20-32-35)25-10-7-23(29)17-26(25)30/h5-10,17,20-21,36H,4,11-16,18-19H2,1-3H3
InChiKey: MYCDTBBOBTWXGU-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	smad	0.001	0.0146	0.0146
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0108	0.265	0.3246
Schistosoma mansoni	apoferritin-2	0.001	0.0157	0.0157
Schistosoma mansoni	ferritin light chain	0.001	0.0157	0.0157
Schistosoma mansoni	hypothetical protein	0.0034	0.0769	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0108	0.265	0.3246
Echinococcus granulosus	muscleblind protein	0.0323	0.8145	0.8143
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0034	0.0769	0.0934
Trichomonas vaginalis	ferritin, putative	0.001	0.0157	0.3224
Brugia malayi	MH1 domain containing protein	0.0005	0.0036	0.0032
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0363	0.5
Echinococcus multilocularis	muscleblind protein	0.0323	0.8145	0.8143
Schistosoma mansoni	Smad4	0.0004	0.0009	0.0009
Echinococcus granulosus	GPCR family 2	0.0034	0.0769	0.0761
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0108	0.265	0.3246
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0034	0.0769	0.0761
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0109
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0363	0.0354
Loa Loa (eye worm)	Smad1	0.001	0.0146	0.0169
Brugia malayi	MH2 domain containing protein	0.0143	0.354	0.4341
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0363	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0018	0.0363	0.5
Schistosoma mansoni	smad	0.0004	0.0009	0.0009
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0118	0.0109
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0363	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0034	0.0769	0.0934
Brugia malayi	Latrophilin receptor protein 2	0.0034	0.0769	0.0934
Loa Loa (eye worm)	MH2 domain-containing protein	0.0143	0.354	0.4341
Echinococcus granulosus	expressed protein	0.001	0.0157	0.0148
Schistosoma mansoni	smad1 5 8 and	0.001	0.0146	0.0146
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0363	1
Echinococcus multilocularis	ferritin	0.001	0.0157	0.0148
Schistosoma mansoni	ferritin	0.001	0.0157	0.0157
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0769	0.0934
Brugia malayi	MH1 domain containing protein	0.001	0.0146	0.0169
Mycobacterium leprae	PROBABLE BACTERIOFERRITIN BFRA	0.001	0.0157	0.5
Schistosoma mansoni	ferritin light chain	0.001	0.0157	0.0157
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0146	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0036	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0074	0.178	0.2176
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0146	0.0137
Loa Loa (eye worm)	nuclear factor I	0.0005	0.0036	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0147	0.3636	0.4458
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0074	0.0074
Schistosoma mansoni	hypothetical protein	0.0074	0.178	0.178
Trichomonas vaginalis	ap endonuclease, putative	0.0018	0.0363	1
Brugia malayi	hypothetical protein	0.0147	0.3636	0.4458
Schistosoma mansoni	hypothetical protein	0.0034	0.0769	0.0769
Schistosoma mansoni	ferritin	0.001	0.0157	0.0157
Schistosoma mansoni	ferritin	0.001	0.0157	0.0157
Schistosoma mansoni	ap endonuclease	0.0018	0.0363	0.0363
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0146	0.0169
Brugia malayi	CXXC zinc finger family protein	0.0028	0.0608	0.0735
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0363	0.0435
Echinococcus multilocularis	GPCR, family 2	0.0034	0.0769	0.0761
Echinococcus multilocularis	expressed protein	0.001	0.0157	0.0148
Schistosoma mansoni	apoferritin-2	0.001	0.0157	0.0157
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0146	0.0137
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0363	0.0435
Brugia malayi	MH1 domain containing protein	0.001	0.0146	0.0169
Schistosoma mansoni	cpg binding protein	0.0029	0.0648	0.0648
Echinococcus multilocularis	muscleblind protein 1	0.0323	0.8145	0.8143
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.0608	0.0735
Schistosoma mansoni	smad1 5 8 and	0.001	0.0146	0.0146
Brugia malayi	Muscleblind-like protein	0.0323	0.8145	1
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0074	0.0065
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0074	0.0065
Loa Loa (eye worm)	hypothetical protein	0.0323	0.8145	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0034	0.0769	0.0761
Echinococcus granulosus	cpg binding protein	0.0029	0.0648	0.0639
Brugia malayi	latrophilin 2 splice variant baaae	0.0074	0.178	0.2176
Loa Loa (eye worm)	transcription factor SMAD2	0.0143	0.354	0.4341
Brugia malayi	MH1 domain containing protein	0.0005	0.0036	0.0032
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0146	0.0169
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0363	0.5
Schistosoma mansoni	smad1 5 8 and	0.001	0.0146	0.0146
Echinococcus multilocularis	smad	0.001	0.0146	0.0137
Onchocerca volvulus		0.0028	0.0608	0.165
Brugia malayi	Smad1	0.001	0.0146	0.0169
Brugia malayi	MH2 domain containing protein	0.001	0.0146	0.0169
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0363	0.5
Echinococcus granulosus	ferritin	0.001	0.0157	0.0148
Schistosoma mansoni	ap endonuclease	0.0018	0.0363	0.0363
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0146	0.0146
Schistosoma mansoni	Smad4	0.001	0.0146	0.0146
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0363	0.5
Echinococcus multilocularis	Smad4	0.001	0.0146	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0147	0.3636	0.4458
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0363	1
Onchocerca volvulus	Huntingtin homolog	0.0147	0.3636	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0053	0.1242	1
Schistosoma mansoni	hypothetical protein	0.0034	0.0769	0.0769
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0034	0.0769	0.0761
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0108	0.265	0.3246
Loa Loa (eye worm)	hypothetical protein	0.0323	0.8145	1
Echinococcus multilocularis	cpg binding protein	0.0029	0.0648	0.0639
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0146	0.0137
Echinococcus granulosus	smad	0.001	0.0146	0.0137
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0363	0.5
Schistosoma mansoni	hypothetical protein	0.0034	0.0769	0.0769
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0074	0.0065
Schistosoma mansoni	ferritin	0.001	0.0157	0.0157
Schistosoma mansoni	cpg binding protein	0.0028	0.0608	0.0608
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0363	0.5
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0363	1
Brugia malayi	MH2 domain containing protein	0.001	0.0146	0.0169
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0363	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0074	0.0065
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0363	0.0354
Brugia malayi	F/Y-rich N-terminus family protein	0.0008	0.0115	0.013
Onchocerca volvulus	Huntingtin homolog	0.0147	0.3636	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0059	0.1403	0.1403
Echinococcus granulosus	Smad4	0.001	0.0146	0.0137
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0034	0.0769	0.0761
Schistosoma mansoni	cpg binding protein	0.0029	0.0648	0.0648
Schistosoma mansoni	Smad4	0.0004	0.0009	0.0009
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0118	0.0133

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC80 (functional)	= 0.0156 ug ml-1	Antifungal activity against Candida albicans after 24 hrs by serial dilution method	ChEMBL.	19539408
MIC80 (functional)	= 0.0625 ug ml-1	Antifungal activity against Cryptococcus neoformans after 72 hrs by serial dilution method	ChEMBL.	19539408
MIC80 (functional)	= 0.125 ug ml-1	Antifungal activity against multidrug-resistant Candida albicans after 24 hrs by serial dilution method	ChEMBL.	19539408

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: CHEMBL573654

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 1072793