TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 432.493 | Formula: C24H25FN6O
H donors: 0 H acceptors: 3 LogP: 3.55 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)c(cc(n2)C)n1nnc(c1)CN1CCN(CC1)c1ccc(cc1)F
InChi: 1S/C24H25FN6O/c1-17-13-24(22-14-21(32-2)7-8-23(22)26-17)31-16-19(27-28-31)15-29-9-11-30(12-10-29)20-5-3-18(25)4-6-20/h3-8,13-14,16H,9-12,15H2,1-2H3
InChiKey: VCHWUQIKOSMXMI-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)	latrophilin receptor protein 2	0.0592	0.234	0.1892
Loa Loa (eye worm)	hypothetical protein	0.0737	0.3207	0.2809
Schistosoma mansoni	hypothetical protein	0.1279	0.6455	1
Schistosoma mansoni	hypothetical protein	0.0592	0.234	0.3028
Schistosoma mansoni	tar DNA-binding protein	0.097	0.4605	0.6866
Schistosoma mansoni	hypothetical protein	0.0592	0.234	0.3028
Leishmania major	hypothetical protein, conserved	0.0312	0.0662	0.5
Schistosoma mansoni	hypothetical protein	0.0592	0.234	0.3028
Schistosoma mansoni	tar DNA-binding protein	0.097	0.4605	0.6866
Brugia malayi	RNA binding protein	0.097	0.4605	0.4605
Onchocerca volvulus		0.0791	0.3531	0.5
Loa Loa (eye worm)	hypothetical protein	0.0791	0.3531	0.3152
Loa Loa (eye worm)	hypothetical protein	0.1871	1	1
Schistosoma mansoni	tar DNA-binding protein	0.097	0.4605	0.6866
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0483	0.1687	0.2798
Toxoplasma gondii	LsmAD domain-containing protein	0.0312	0.0662	0.1198
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0737	0.3207	1
Brugia malayi	latrophilin 2 splice variant baaae	0.1279	0.6455	0.6455
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0737	0.3207	0.5
Echinococcus granulosus	tar DNA binding protein	0.097	0.4605	1
Brugia malayi	RNA recognition motif domain containing protein	0.097	0.4605	0.4605
Echinococcus granulosus	peptidase Clp S14 family	0.0483	0.1687	0.2798
Brugia malayi	hypothetical protein	0.0791	0.3531	0.3531
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0483	0.1687	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0312	0.0662	0.5
Loa Loa (eye worm)	RNA binding protein	0.097	0.4605	0.4289
Plasmodium vivax	ataxin-2 like protein, putative	0.0312	0.0662	0.1198
Schistosoma mansoni	hypothetical protein	0.0592	0.234	0.3028
Echinococcus multilocularis	tar DNA binding protein	0.097	0.4605	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0737	0.3207	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0592	0.234	0.441
Brugia malayi	Latrophilin receptor protein 2	0.0592	0.234	0.234
Brugia malayi	MH2 domain containing protein	0.1701	0.8984	0.8984
Plasmodium falciparum	ataxin-2 like protein, putative	0.0312	0.0662	0.1198
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1871	1	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0737	0.3207	1
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0737	0.3207	0.5
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0592	0.234	0.441
Trypanosoma cruzi	PAB1-binding protein , putative	0.0312	0.0662	0.5
Echinococcus multilocularis	GPCR, family 2	0.0592	0.234	0.441
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0294	0.0553	0.0553
Schistosoma mansoni	tar DNA-binding protein	0.097	0.4605	0.6866
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0737	0.3207	1
Brugia malayi	Probable ClpP-like protease	0.0737	0.3207	0.3207
Loa Loa (eye worm)	hypothetical protein	0.0592	0.234	0.1892
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0737	0.3207	0.5
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0483	0.1687	0.5
Schistosoma mansoni	peptidase Clp (S14 family)	0.0737	0.3207	0.4496
Loa Loa (eye worm)	MH2 domain-containing protein	0.1701	0.8984	0.8924
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1871	1	1
Schistosoma mansoni	tar DNA-binding protein	0.097	0.4605	0.6866
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0737	0.3207	0.5
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0737	0.3207	1
Loa Loa (eye worm)	transcription factor SMAD2	0.1701	0.8984	0.8924
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0737	0.3207	0.5
Loa Loa (eye worm)	hypothetical protein	0.0312	0.0662	0.0114
Echinococcus granulosus	GPCR family 2	0.0592	0.234	0.441
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0592	0.234	0.234
Brugia malayi	TAR-binding protein	0.097	0.4605	0.4605
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0592	0.234	0.441
Loa Loa (eye worm)	TAR-binding protein	0.097	0.4605	0.4289
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0737	0.3207	0.6549
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0483	0.1687	0.4744
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.097	0.4605	0.4289
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0737	0.3207	1
Brugia malayi	hypothetical protein	0.0312	0.0662	0.0662
Plasmodium falciparum	ataxin-2 like protein, putative	0.0312	0.0662	0.1198
Loa Loa (eye worm)	hypothetical protein	0.1279	0.6455	0.6247
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0737	0.3207	0.6549
Trypanosoma brucei	PAB1-binding protein , putative	0.0312	0.0662	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0592	0.234	0.441

Activities

Activity type	Activity value	Assay description	Source	Reference
IZ (functional)	= 12 mm	Antibacterial activity against Escherichia coli ATTC 25922 after 3 to 4 days by serial plate dilution method	ChEMBL.	20542604
IZ (functional)	= 12 mm	Antifungal activity against Candida albicans after 3 to 4 days by serial plate dilution method	ChEMBL.	20542604
MIC (functional)	= 6.25 ug ml-1	Antifungal activity against Candida albicans after 3 to 4 days by serial plate dilution method	ChEMBL.	20542604
MIC (functional)	= 6.25 ug ml-1	Antibacterial activity against Escherichia coli ATTC 25922 after 3 to 4 days by serial plate dilution method	ChEMBL.	20542604

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: CHEMBL1242068

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 998607